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Disease on EC 3.4.22.69 - SARS coronavirus main proteinase

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DISEASE
TITLE OF PUBLICATION
LINK TO PUBMED
Acquired Immunodeficiency Syndrome
Potential protease inhibitors and their combinations to block SARS-CoV-2.
Atherosclerosis
The clinical research for Ganoderan's effect on preventing and treating cerebral arteriosclerosis through inhibiting NADPH oxidizing enzyme expression.
[Protease inhibitors and ectasia in coronary atherosclerosis]
Bronchitis
Preliminary crystallographic analysis of avian infectious bronchitis virus main protease.
Colonic Neoplasms
ADAM17 Activity and IL-6 Trans-Signaling in Inflammation and Cancer.
Communicable Diseases
Tannic acid suppresses SARS-CoV-2 as a dual inhibitor of the viral main protease and the cellular TMPRSS2 protease.
Coronary Disease
[Protease inhibitors and ectasia in coronary atherosclerosis]
Coronavirus Infections
A new lead for nonpeptidic active-site-directed inhibitors of the severe acute respiratory syndrome coronavirus main protease discovered by a combination of screening and docking methods.
Circadian clock modulating small molecules repurposing as inhibitors of SARS-CoV-2 Mpro for pharmacological interventions in COVID-19 pandemic.
Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations.
In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection.
In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing.
Lead molecule prediction and characterization for designing MERS-CoV 3C-like protease inhibitors: an in silico approach.
Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor.
Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity.
COVID-19
1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates.
A Combined Molecular Docking and Density Functional Theory Nuclear Magnetic Resonance Study of Trans-Dehydrocrotonin Interacting with COVID-19 Main Protease and Severe Acute Respiratory Syndrome Coronavirus 2 3C-Like Protease.
A Computational Approach to Explore the Interaction of Semisynthetic Nitrogenous Heterocyclic Compounds with the SARS-CoV-2 Main Protease.
A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment.
A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor.
A molecular docking study of SARS-CoV-2 main protease against phytochemicals of Boerhavia diffusa Linn. for novel COVID-19 drug discovery.
A multiplex antigen microarray for simultaneous IgG and IgM detection against SARS-CoV-2 reveals higher seroprevalence than reported.
A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease.
A Speedy Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors.
ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19.
Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source.
Activatable Carbocyanine Dimers for Photoacoustic and Fluorescent Detection of Protease Activity.
An in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease.
An in-silico evaluation of COVID-19 main protease with clinically approved drugs.
An Integrated Computational and Experimental Approach to Identifying Inhibitors for SARS-CoV-2 3CL Protease.
Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation.
Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic.
Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation study.
Anti-Inflammatory, Antiallergic, and COVID-19 Main Protease (Mpro) Inhibitory Activities of Butenolides from a Marine-Derived Fungus Aspergillus terreus.
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro.
Biflavonoid as potential 3-chymotrypsin-like protease (3CLpro) inhibitor of SARS-Coronavirus.
Binding mode characterization of 13b in the monomeric and dimeric states of SARS-CoV-2 main protease using molecular dynamics simulations.
Blue Biotechnology: Computational Screening of Sarcophyton Cembranoid Diterpenes for SARS-CoV-2 Main Protease Inhibition.
Can Antimalarial Phytochemicals be a Possible Cure for COVID-19? Molecular Docking Studies of Some Phytochemicals to SARS-CoV-2 3C-like Protease.
Can drug repurposing strategies be the solution to the COVID-19 crisis?
Catechin Derivatives as Inhibitor of COVID-19 Main Protease (Mpro): Molecular Docking studies unveils an opportunity against CORONA.
Challenges for Targeting SARS-CoV-2 Proteases as a Therapeutic Strategy for COVID-19.
Chemical composition and pharmacological mechanism of ephedra-glycyrrhiza drug pair against coronavirus disease 2019 (COVID-19).
Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors.
Ciprofloxacin and moxifloxacin could interact with SARS-CoV-2 protease: preliminary in silico analysis.
Coagulation modifiers targeting SARS-CoV-2 main protease Mpro for COVID-19 treatment: an in silico approach.
Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19.
Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (COVID-19).
Computational drug repurposing for the identification of SARS-CoV-2 main protease inhibitors.
Computational Identification of SARS-CoV-2 Inhibitor in Tinospora cordifolia, Cinnamomum zeylanicum and Myristica fragrans.
Computational insights into binding mechanism of drugs as potential inhibitors against SARS-CoV-2 targets.
Computational Insights on the Potential of Some NSAIDs for Treating COVID-19: Priority Set and Lead Optimization.
Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies.
Computational selection of flavonoid compounds as inhibitors against SARS-CoV-2 main protease, RNA-dependent RNA polymerase and spike proteins: A molecular docking study.
Computational Studies on T2Rs Agonist-Based Anti-COVID-19 Drug Design.
Computational studies reveal mechanism by which quinone derivatives can inhibit SARS-CoV-2. Study of embelin and two therapeutic compounds of interest, methyl prednisolone and dexamethasone.
Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease.
Computational View toward the Inhibition of SARS-CoV-2 Spike Glycoprotein and the 3CL Protease.
Could cilostazol be beneficial in COVID-19 treatment? Thinking about phosphodiesterase-3 as a therapeutic target.
COVID-19: In silico identification of potent ?-ketoamide inhibitors targeting the main protease of the SARS-CoV-2.
COVID-19: Rational discovery of the therapeutic potential of Melatonin as a SARS-CoV-2 main Protease Inhibitor.
Crystal structure and mol-ecular docking study of (E)-2-{[(E)-2-hy-droxy-5-methyl-benzyl-idene]hydrazinyl-idene}-1,2-di-phenyl-ethan-1-one.
Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188.
Crystal structure, Hirshfeld surface analysis, DFT and mol-ecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)eth-oxy]quinoline-4-carboxyl-ate.
Crystallographic models of SARS-CoV-2 3CLpro: in-depth assessment of structure quality and validation.
Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS.
Design and Evaluation of Anti-SARS-Coronavirus Agents Based on Molecular Interactions with the Viral Protease.
Designing of improved drugs for COVID-19: Crystal structure of SARS-CoV-2 main protease Mpro.
Determination of Potential Drug Candidate Molecules of the Hypericum perforatum for COVID-19 Treatment.
Development of a simple, interpretable and easily transferable QSAR model for quick screening antiviral databases in search of novel 3C-like protease (3CLpro) enzyme inhibitors against SARS-CoV diseases.
Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography.
Discovery of a "Cocktail" of Potential SARS-COV-2 Main Protease Inhibitors through Virtual Screening of Known Chemical Components of Vitex negundo L. ("Lagundi").
Discovery of a Novel Inhibitor of Coronavirus 3CL Protease as a Clinical Candidate for the Potential Treatment of COVID-19.
Discovery of Novel Small-Molecule Inhibitors of SARS-CoV-2 Main Protease as Potential Leads for COVID-19 Treatment.
Discovery of potent Covid-19 main protease inhibitors using integrated drug-repurposing strategy.
Discovery of Some Antiviral Natural products to fight against Novel Corona Virus (SARS-CoV-2) using Insilico approach.
Docking Paradigm in Drug Design.
Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae.
Drug Repurposing Approach against Novel Coronavirus Disease (COVID-19) through Virtual Screening Targeting SARS-CoV-2 Main Protease.
Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro).
Dual inhibition of COVID-19 spike glycoprotein and main protease 3CLpro by Withanone from Withania somnifera.
Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study.
Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies.
Exploration of inhibitory action of Azo imidazole derivatives against COVID-19 main protease (Mpro): A computational study.
Exploring the SARS-CoV-2 main protease (Mpro) and RdRp targets by updating current structure-based drug design utilizing co-crystals to combat COVID-19.
Finding potent inhibitors for COVID-19 main protease (Mpro): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA.
First COVID-19 molecular docking with a chalcone-based compound: synthesis, single-crystal structure and Hirshfeld surface analysis study.
First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery.
Flavonoid compounds of buah merah (Pandanus conoideus Lamk) as a potent SARS-CoV-2 main protease inhibitor: in silico approach.
Flavonoids in Ampelopsis grossedentata as covalent inhibitors of SARS-CoV-2 3CLpro: Inhibition potentials, covalent binding sites and inhibitory mechanisms.
Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID: 6LU7).
Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy.
GRL-0920, an Indole Chloropyridinyl Ester, Completely Blocks SARS-CoV-2 Infection.
High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2.
Hordatines as a Potential Inhibitor of COVID-19 Main Protease and RNA Polymerase: An In-Silico Approach.
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2.
Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation.
Identification of alkaloids from Justicia adhatoda as potent SARS CoV-2 main protease inhibitors: An in silico perspective.
Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy.
Identification of known drugs as potential SARS-CoV-2 Mpro inhibitors using ligand- and structure-based virtual screening.
Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches.
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling.
Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies.
Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2.
Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach.
Impact of dimerization and N3 binding on molecular dynamics of SARS-CoV and SARS-CoV-2 main proteases.
Improved SARS-CoV-2 Mpro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies.
In silico analysis of marine natural product from sponge (Clathria Sp.) for their activity as inhibitor of SARS-CoV-2 Main Protease.
In silico analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection.
In silico approach for identification of natural compounds as potential COVID 19 main protease (Mpro) inhibitors.
In silico approach: docking study of oxindole derivatives against the main protease of COVID-19 and its comparison with existing therapeutic agents.
In silico detection of inhibitor potential of Passiflora compounds against SARS-Cov-2(Covid-19) main protease by using molecular docking and dynamic analyses.
In silico evaluation of COVID-19 main protease interactions with honeybee natural products for discovery of high potential antiviral compounds.
In silico exploration of novel protease inhibitors against coronavirus 2019 (COVID-19).
In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2's Main Protease.
In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2.
In silico investigation of phytoconstituents from Indian medicinal herb 'Tinospora cordifolia (giloy)' against SARS-CoV-2 (COVID-19) by molecular dynamics approach.
In silico modeling of small molecule carboxamides as inhibitors of SARS-CoV 3CL protease: An approach towards combating COVID-19.
In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease.
In silico screening of Allium cepa phytochemicals for their binding abilities to SARS and SARS-CoV-2 3C-like protease and COVID-19 human receptor ACE-2.
In silico Screening of Natural Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike RBD: Targets for COVID-19.
In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro).
In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (Mpro) from flavonoid based phytochemical constituents of Calendula officinalis.
In-silico pharmacophoric and molecular docking-based drug discovery against the Main Protease (Mpro) of SARS-CoV-2, a causative agent COVID-19.
Inhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysis.
Inhibition of the 3CL Protease and SARS-CoV-2 Replication by Dalcetrapib.
Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies.
Interactions Between Remdesivir, Ribavirin, Favipiravir, Galidesivir, Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID:6LU7) Using Molecular Docking.
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.
Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CLpro of COVID-19 and Acts as Superoxide Radical Scavenger.
Investigating the Internalization and COVID-19 Antiviral Computational Analysis of Optimized Nanoscale Zinc Oxide.
Investigation of the inhibitory activity of some dietary bioactive flavonoids against SARS-CoV-2 using molecular dynamics simulations and MM-PBSA calculations.
Main protease inhibitors and drug surface hotspots for the treatment of COVID-19: A drug repurposing and molecular docking approach.
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity.
Medicinal plant compounds as promising inhibitors of coronavirus (COVID-19) main protease: an in silico study.
Metabolomic profiling of three Araucaria species, and their possible potential role against COVID-19.
Molecular Docking and Dynamics Simulation Study of Hyrtios erectus Isolated Scalarane Sesterterpenes as Potential SARS-CoV-2 Dual Target Inhibitors.
Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2.
Molecular Docking and Virtual Screening based prediction of drugs for COVID-19.
Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19.
Molecular Docking Studies on the Anti-viral Effects of Compounds From Kabasura Kudineer on SARS-CoV-2 3CLpro.
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19.
Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease.
Molecular dynamics analysis of phytochemicals from Ageratina adenophora against COVID-19 main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE2).
Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery.
Molecular mechanism of inhibition of COVID-19 main protease by ?-adrenoceptor agonists and adenosine deaminase inhibitors using in silico methods.
Molecular modeling evaluation of the binding effect of five protease inhibitors to COVID-19 main protease.
Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19.
MPI8 is Potent against SARS-CoV-2 by Inhibiting Dually and Selectively the SARS-CoV-2 Main Protease and the Host Cathepsin L*.
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19.
N-Terminal Finger Stabilizes the S1 Pocket for the Reversible Feline Drug GC376 in the SARS-CoV-2 Mpro Dimer.
Naringenin, a flavanone with antiviral and anti-inflammatory effects: A promising treatment strategy against COVID-19.
Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (3CLpro): A Molecular Docking and Simulation Approach to Combat COVID-19.
Natural Products with tandem Anti-inflammatory, Immunomodulatory and Anti-SARS-CoV/2 effects: A Drug Discovery Perspective against SARS-CoV-2.
Neuroprotective immunity by essential nutrient "Choline" for the prevention of SARS CoV2 infections: An in silico study by molecular dynamics approach.
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach.
Novel 1,2,3-Triazole Derivatives as Potential Inhibitors against Covid-19 Main Protease: Synthesis, Characterization, Molecular Docking and DFT Studies.
Novel hybrid antiviral VTRRT-13V2.1 against SARS-CoV2 main protease: retro-combinatorial synthesis and molecular dynamics analysis.
On the search for COVID-19 therapeutics: identification of potential SARS-CoV-2 main protease inhibitors by virtual screening, pharmacophore modeling and molecular dynamics.
Paromomycin: A potential dual targeted drug effectively inhibits both spike (S1) and main protease of COVID-19.
Perspectives on plant flavonoid quercetin-based drugs for novel SARS-CoV-2.
Pharmacoinformatics and hypothetical studies on allicin, curcumin, and gingerol as potential candidates against COVID-19-associated proteases.
Phyllanthin and hypophyllanthin, the isolated compounds of Phyllanthus niruri inhibit protein receptor of corona virus (COVID-19) through in silico approach.
Plant Products as Inhibitors of Coronavirus 3CL Protease.
Plant-derived chemicals as potential inhibitors of SARS-CoV-2 main protease (6LU7), a virtual screening study.
Potent inhibitors of SARS-CoV-2 3C-like protease derived from N-substituted isatin compounds.
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease.
Potential inhibitors of the main protease of SARS-CoV-2 and modulators of arachidonic acid pathway: Non-steroidal anti-inflammatory drugs against COVID-19.
Potential Leads from Liquorice against SARS-CoV-2 Main Protease using Molecular Docking Simulation Studies.
Potential of (Citrus nobilis Lour × Citrus deliciosa Tenora) metabolites on COVID-19 virus main protease supported by in silico analysis.
Potential of Ficus microcarpa metabolites against SARS-CoV-2 main protease supported by docking studies.
Potential SARS-COV preclinical (in vivo) compounds targeting COVID-19 main protease: a meta-analysis and molecular docking studies.
Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties.
Probing 3CL protease: Rationally designed chemical moieties for COVID-19.
Probing CAS database as prospective antiviral agents against SARS-CoV-2 main protease.
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation.
Prospecting for Cressa cretica to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2.
Protease cleavage of RNF20 facilitates coronavirus replication via stabilization of SREBP1.
Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors.
Protein-ligand Docking Simulations with AutoDock4 Focused on the Main Protease of SARS-CoV-2.
QSAR Modeling of SARS-CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2.
Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: A molecular docking and drug repurposing approach.
Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation.
Rational design of flavonoid based potential inhibitors targeting SARS-CoV 3CL protease for the treatment of COVID-19.
Recent Progress in the Drug Development Targeting SARS-CoV-2 Main Protease as Treatment for COVID-19.
Receptor-Based Pharmacophore Modeling in the Search for Natural Products for COVID-19 Mpro.
Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences.
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19.
Repurposing of FDA-approved drugs against active site and potential allosteric drug-binding sites of COVID-19 main protease.
Repurposing of renin inhibitors as SARS-COV-2 main protease inhibitors: A computational study.
Repurposing potential of FDA-approved and investigational drugs for COVID-19 targeting SARS-CoV-2 spike and main protease and validation by machine learning algorithm.
Reynoutria Rhizomes as a Natural Source of SARS-CoV-2 Mpro Inhibitors-Molecular Docking and In Vitro Study.
Rifampicin and Letermovir as potential repurposed drug candidate for COVID-19 treatment: insights from an in-silico study.
Screening and Molecular Modeling Evaluation of Food Peptides to Inhibit Key Targets of COVID-19 Virus.
Screening marine algae metabolites as high-affinity inhibitors of SARS-CoV-2 main protease (3CLpro): an in silico analysis to identify novel drug candidates to combat COVID-19 pandemic.
Screening of drug databank against WT and mutant main protease of SARS-CoV-2: Towards finding potential compound for repurposing against COVID-19.
Screening of FDA Approved Drugs Against SARS-CoV-2 Main Protease: Coronavirus Disease.
Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach.
Screening of potent phytochemical inhibitors against SARS-CoV-2 protease and its two Asian mutants.
Should COVID-19 be branded to viral thrombotic fever?
Soybean-associated endophytic fungi as potential source for anti-COVID-19 metabolites supported by docking analysis.
Statins and the COVID-19 main protease: in silico evidence on direct interaction.
Structural basis of SARS-CoV-2 main protease inhibition by a broad-spectrum anti-coronaviral drug.
Structural dynamics of COVID-19 main protease.
Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies.
Structure and inhibition of the SARS-CoV-2 main protease reveals strategy for developing dual inhibitors against Mpro and cathepsin L.
Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro.
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19.
Structure-Based Virtual Screening and Biochemical Validation to Discover a Potential Inhibitor of the SARS-CoV-2 Main Protease.
Study of combining virtual screening and antiviral treatments of the Sars-CoV-2 (Covid-19).
Superiority of cilostazol among antiplatelet FDA-approved drugs against COVID 19 Mpro and spike protein: Drug repurposing approach.
Synthesis and Identification of Novel Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach.
Synthesis of novel indolo[3,2-c]isoquinoline derivatives bearing pyrimidine, piperazine rings and their biological evaluation and docking studies against COVID-19 virus main protease.
Synthesis, antimicrobial activity, density functional modelling and molecular docking with COVID-19 main protease studies of benzoxazole derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole.
Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7).
Synthesis, Spectroscopic Characterizations of Novel Norcantharimides, Their ADME Properties and Docking Studies Against COVID-19 Mpr°.
Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2.
Tackling COVID-19: identification of potential main protease inhibitors via structural analysis, virtual screening, molecular docking and MM-PBSA calculations.
Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study.
Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants - Emblica officinalis (Amla), Phyllanthus niruri Linn. (Bhumi Amla) and Tinospora cordifolia (Giloy) - A molecular docking and simulation study.
Targeting the Main Protease of SARS-CoV-2: From the Establishment of High Throughput Screening to the Design of Tailored Inhibitors.
Targeting the SARS-CoV-2 Main Protease to Repurpose Drugs for COVID-19.
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 ?-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach.
The coronavirus disease 2019 main protease inhibitor from Andrographis paniculata (Burm. f) Ness.
The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors.
The identification of novel inhibitors of human angiotensin-converting enzyme 2 and main protease of Sars-Cov-2: A combination of in silico methods for treatment of COVID-19.
The impact of curcumin derived polyphenols on the structure and flexibility COVID-19 main protease binding pocket: a molecular dynamics simulation study.
The interaction of alpha-mangostin and its derivatives against main protease enzyme in COVID-19 using in silico methods.
Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography.
Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease.
Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease.
Virtual screening, ADME/T, and binding free energy analysis of anti-viral, anti-protease, and anti-infectious compounds against NSP10/NSP16 methyltransferase and main protease of SARS CoV-2.
Virtual screening, ADMET profiling, PASS prediction, and bioactivity studies of potential inhibitory roles of alkaloids, phytosterols, and flavonoids against COVID-19 main protease (Mpro).
Virtual screening, molecular docking studies and DFT calculations of FDA approved compounds similar to the non-nucleoside reverse transcriptase inhibitor (NNRTI) efavirenz.
X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
[Development of antiviral drugs based on inhibitors of the SARS-COV-2 main protease].
Dengue
Structurally- and dynamically-driven allostery of the chymotrypsin-like proteases of SARS, Dengue and Zika viruses.
Feline Infectious Peritonitis
Characterization of amino acid substitutions in feline coronavirus 3C-like protease from a cat with feline infectious peritonitis treated with a protease inhibitor.
Crystal Structure of Feline Infectious Peritonitis Virus Main Protease in Complex with Synergetic Dual Inhibitors.
Crystallization and preliminary crystallographic study of Feline infectious peritonitis virus main protease in complex with an inhibitor.
In silico and in vitro analysis of small molecules and natural compounds targeting the 3CL protease of feline infectious peritonitis virus.
Mutational analysis of the active centre of coronavirus 3C-like proteases.
Genetic Diseases, Inborn
Hereditary alpha-1-antitrypsin deficiency and its clinical consequences.
Hepatitis
Corrigendum to "The crystal structure of main protease from mouse hepatitis virus A59 in complex with an inhibitor" [BBRC 511/4 (2019) 794-799].
The crystal structure of main protease from mouse hepatitis virus A59 in complex with an inhibitor.
Hepatitis C
A drug repurposing screen identifies hepatitis C antivirals as inhibitors of the SARS-CoV2 main protease.
Development of Anti-Viral Agents Using Molecular Modeling and Virtual Screening Techniques.
Development of anti-viral agents using molecular modeling and virtual screening techniques.
Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.
Infections
Analysis of secretory leukocyte protease inhibitor (SLPI) in bronchial secretions from patients with hypersecretory respiratory diseases.
Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin.
Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies.
Evidence for substrate binding-induced zwitterion formation in the catalytic Cys-His dyad of the SARS-CoV main protease.
Identification of mutation resistance coldspots for targeting the SARS-CoV2 main protease.
In Silico Identification of a Potent Arsenic Based Approved Drug Darinaparsin against SARS-CoV-2: Inhibitor of RNA Dependent RNA polymerase (RdRp) and Essential Proteases.
Molecular dynamics analysis of N-acetyl-D-glucosamine against specific SARS-CoV-2's pathogenicity factors.
Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations.
N-Terminal Finger Stabilizes the S1 Pocket for the Reversible Feline Drug GC376 in the SARS-CoV-2 Mpro Dimer.
Novel hybrid antiviral VTRRT-13V2.1 against SARS-CoV2 main protease: retro-combinatorial synthesis and molecular dynamics analysis.
Recent Findings in Onychomycosis and Their Application for Appropriate Treatment.
Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.
Rifampicin and Letermovir as potential repurposed drug candidate for COVID-19 treatment: insights from an in-silico study.
Should COVID-19 be branded to viral thrombotic fever?
Vitamin D and lumisterol novel metabolites can inhibit SARS-CoV-2 replication machinery enzymes.
Influenza, Human
Development of Anti-Viral Agents Using Molecular Modeling and Virtual Screening Techniques.
Development of anti-viral agents using molecular modeling and virtual screening techniques.
Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease.
Leukemia
Changes in plasma levels of protease and fibrinolytic inhibitors induced by treatment in acute myeloid leukemia.
Leukemia, Myeloid, Acute
Changes in plasma levels of protease and fibrinolytic inhibitors induced by treatment in acute myeloid leukemia.
Liver Cirrhosis
Hereditary alpha-1-antitrypsin deficiency and its clinical consequences.
Lung Diseases
Alpha 1-antitrypsin genetic phenotypes in a group of children suffering from pulmonary diseases.
Lung Diseases, Obstructive
Alpha 1-antitrypsin genetic phenotypes in a group of children suffering from pulmonary diseases.
Myocarditis
Coxsackievirus B3 protease 3C: expression, purification, crystallization and preliminary structural insights.
Neoplasm Metastasis
Functional selection of protease inhibitory antibodies.
Induction of alpha2-antiplasmin inhibits E-cadherin processing mediated by the plasminogen activator/plasmin system, leading to suppression of progression of oral squamous cell carcinoma via upregulation of cell-cell adhesion.
Plasmin/plasminogen system in colorectal cancer.
Neoplasms
A traditional Chinese medicine formula NRICM101 to target COVID-19 through multiple pathways: A bedside-to-bench study.
Action of endogenous proteases on the distribution of tyrosinase isozymes in Harding-Passey mouse melanoma.
Drug repurposing screen identifies masitinib as a 3CLpro inhibitor that blocks replication of SARS-CoV-2 in vitro.
Induction of alpha2-antiplasmin inhibits E-cadherin processing mediated by the plasminogen activator/plasmin system, leading to suppression of progression of oral squamous cell carcinoma via upregulation of cell-cell adhesion.
Plasmin/plasminogen system in colorectal cancer.
Thrombospondin-1 and transforming growth factor-beta l promote breast tumor cell invasion through up-regulation of the plasminogen/plasmin system.
Otitis Media with Effusion
Protease inhibitors in middle ear effusions.
Panniculitis
Hereditary alpha-1-antitrypsin deficiency and its clinical consequences.
Peritonitis
Characterization of amino acid substitutions in feline coronavirus 3C-like protease from a cat with feline infectious peritonitis treated with a protease inhibitor.
Crystal Structure of Feline Infectious Peritonitis Virus Main Protease in Complex with Synergetic Dual Inhibitors.
Crystallization and preliminary crystallographic study of Feline infectious peritonitis virus main protease in complex with an inhibitor.
In silico and in vitro analysis of small molecules and natural compounds targeting the 3CL protease of feline infectious peritonitis virus.
Mutational analysis of the active centre of coronavirus 3C-like proteases.
Protease-antiprotease levels and whole-blood chemiluminescence in acute peritonitis.
Porcine Reproductive and Respiratory Syndrome
Molecular cloning, expression, purification and crystallographic analysis of PRRSV 3CL protease.
Pulmonary Emphysema
Hereditary alpha-1-antitrypsin deficiency and its clinical consequences.
Severe Acute Respiratory Syndrome
"Teaching old drugs to kill new bugs": structure-based discovery of anti-SARS drugs.
(1)H, (13)C and (15)N resonance assignments of SARS-CoV main protease N-terminal domain.
A Combined Molecular Docking and Density Functional Theory Nuclear Magnetic Resonance Study of Trans-Dehydrocrotonin Interacting with COVID-19 Main Protease and Severe Acute Respiratory Syndrome Coronavirus 2 3C-Like Protease.
A computational analysis of SARS cysteine proteinase-octapeptide substrate interaction: implication for structure and active site binding mechanism.
A new lead for nonpeptidic active-site-directed inhibitors of the severe acute respiratory syndrome coronavirus main protease discovered by a combination of screening and docking methods.
A novel auto-cleavage assay for studying mutational effects on the active site of severe acute respiratory syndrome coronavirus 3C-like protease.
Andrographolide and its fluorescent derivative inhibit the main proteases of 2019-nCoV and SARS-CoV through covalent linkage.
Bepridil is potent against SARS-CoV-2 in vitro.
Binding mechanism of coronavirus main proteinase with ligands and its implication to drug design against SARS.
Characterization of SARS-CoV main protease and identification of biologically active small molecule inhibitors using a continuous fluorescence-based assay.
Chemical constituents from coconut waste and their in silico evaluation as potential antiviral agents against SARS-CoV-2.
Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).
Correlation between dissociation and catalysis of SARS-CoV main protease.
Critical assessment of important regions in the subunit association and catalytic action of the severe acute respiratory syndrome coronavirus main protease.
De Novo Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization.
Design and synthesis of cinanserin analogs as severe acute respiratory syndrome coronavirus 3CL protease inhibitors.
Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography.
Discovering severe acute respiratory syndrome coronavirus 3CL protease inhibitors: virtual screening, surface plasmon resonance, and fluorescence resonance energy transfer assays.
Discovery of anti-infective adipostatins through bioactivity-guided isolation and heterologous expression of a type III polyketide synthase.
Discovery of potent anilide inhibitors against the severe acute respiratory syndrome 3CL protease.
Discovery, synthesis, and structure-based optimization of a series of N-(tert-butyl)-2-(N-arylamido)-2-(pyridin-3-yl) acetamides (ML188) as potent noncovalent small molecule inhibitors of the severe acute respiratory syndrome coronavirus (SARS-CoV) 3CL protease.
Electrochemical Resonance of Molecular Motion Enabling Label-, Antibody-, and Enzyme-Free Detection of SARS-CoV-2.
Essential covalent linkage between the chymotrypsin-like domain and the extra domain of the SARS-CoV main protease.
Evaluation of homology modeling of the severe acute respiratory syndrome (SARS) coronavirus main protease for structure based drug design.
Evidence for substrate binding-induced zwitterion formation in the catalytic Cys-His dyad of the SARS-CoV main protease.
First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery.
Flavonoids with inhibitory activity against SARS-CoV-2 3CLpro.
Fluoxetine hydrochloride loaded lipid polymer hybrid nanoparticles showed possible efficiency against SARS-CoV-2 infection.
Genetic screen for monitoring severe acute respiratory syndrome coronavirus 3C-like protease.
GRL-0920, an Indole Chloropyridinyl Ester, Completely Blocks SARS-CoV-2 Infection.
High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2.
In silico identification and validation of triarylchromones as potential inhibitor against main protease of severe acute respiratory syndrome coronavirus 2.
In silico prediction of SARS protease inhibitors by virtual high throughput screening.
Increase of SARS-CoV 3CL peptidase activity due to macromolecular crowding effects in the milieu composition.
Inhibition of the 3CL Protease and SARS-CoV-2 Replication by Dalcetrapib.
Inhibition of the severe acute respiratory syndrome 3CL protease by peptidomimetic alpha,beta-unsaturated esters.
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Mechanism for Controlling the Dimer-Monomer Switch and Coupling Dimerization to Catalysis of the Severe Acute Respiratory Syndrome Coronavirus 3C-Like Protease.
Mechanism for controlling the monomer-dimer conversion of SARS coronavirus main protease.
Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2.
Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro).
Mutation of Gly-11 on the dimer interface results in the complete crystallographic dimer dissociation of severe acute respiratory syndrome coronavirus 3C-like protease: crystal structure with molecular dynamics simulations.
Natural-like products as potential SARS-CoV-2 Mpro inhibitors: in-silico drug discovery.
Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing.
Neutron crystallography for the elucidation of enzyme catalysis.
Only one protomer is active in the dimer of SARS 3C-like proteinase.
Production of authentic SARS-CoV M(pro) with enhanced activity: application as a novel tag-cleavage endopeptidase for protein overproduction.
Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations.
Protease inhibitor GC376 for COVID-19: Lessons learned from feline infectious peritonitis.
Proteomic analysis of up-regulated proteins in human promonocyte cells expressing severe acute respiratory syndrome coronavirus 3C-like protease.
Quaternary structure of the severe acute respiratory syndrome (SARS) coronavirus main protease.
Quaternary structure, substrate selectivity and inhibitor design for SARS 3C-like proteinase.
Rapid peptide-based screening on the substrate specificity of severe acute respiratory syndrome (SARS) coronavirus 3C-like protease by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.
Re(I) Tricarbonyl Complexes as Coordinate Covalent Inhibitors for the SARS-CoV-2 Main Cysteine Protease.
Recognition of Divergent Viral Substrates by the SARS-CoV-2 Main Protease.
Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2.
Reversible unfolding of the severe acute respiratory syndrome coronavirus main protease in guanidinium chloride.
SARS CoV main proteinase: The monomer-dimer equilibrium dissociation constant.
Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 Mpro, using molecular docking and dynamics simulation studies.
Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor.
Stable benzotriazole esters as mechanism-based inactivators of the severe acute respiratory syndrome 3CL protease.
Statins and PCSK9 inhibitors: What is their role in coronavirus disease 2019?
Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease.
Structure-based drug design and structural biology study of novel nonpeptide inhibitors of severe acute respiratory syndrome coronavirus main protease.
Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CLpro).
Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
Study on substrate specificity at subsites for severe acute respiratory syndrome coronavirus 3CL protease.
The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor.
The identification of novel inhibitors of human angiotensin-converting enzyme 2 and main protease of Sars-Cov-2: A combination of in silico methods for treatment of COVID-19.
The Inhibitory Effects of Plant Derivate Polyphenols on the Main Protease of SARS Coronavirus 2 and Their Structure-Activity Relationship.
The Molecular Mechanism of Domain Swapping of the C-Terminal Domain of the SARS-Coronavirus Main Protease.
Virtual screening for functional foods against the main protease of SARS-CoV-2.
Virtual screening of novel noncovalent inhibitors for SARS-CoV 3C-like proteinase.
Without Its N-Finger, the Main Protease of Severe Acute Respiratory Syndrome Coronavirus Can Form a Novel Dimer through Its C-Terminal Domain.
Skin Diseases
Hereditary alpha-1-antitrypsin deficiency and its clinical consequences.
Varicose Ulcer
Up-regulation of elastase in acute wounds of healthy aged humans and chronic venous leg ulcers are associated with matrix degradation.
Virus Diseases
Advances in developing small molecule SARS 3CLpro inhibitors as potential remedy for corona virus infection.
Anti-malarial Drugs are Not Created Equal for SARS-CoV-2 Treatment: A Computational Analysis Evidence.
Antitussive noscapine and antiviral drug conjugates as arsenal against COVID-19: a comprehensive chemoinformatics analysis.
Cholesterol in Relation to COVID-19: Should We Care about It?
Human endeavor for anti-SARS-CoV-2 pharmacotherapy: A major strategy to fight the pandemic.
In Silico Identification of a Potent Arsenic Based Approved Drug Darinaparsin against SARS-CoV-2: Inhibitor of RNA Dependent RNA polymerase (RdRp) and Essential Proteases.
Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis.
Potential protease inhibitors and their combinations to block SARS-CoV-2.
Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.
Structural Decoding of a Small Molecular Inhibitor on the Binding of SARS-CoV-2 to the ACE 2 Receptor.