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PHA pharmacophore by screened target
living current stringent pubmed readout on main protease

32293875 ä. Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms
32239142 ä. Potential covalent drugs targeting the main protease of the SARS-CoV-2 coronavirus
32308266 2020. Molecular docking and dynamics simulation of FDA approved drugs with the main protease from 2019 novel coronavirus
32313296 2020. Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling

32391184 2020. Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease
32210741 2020. Unrevealing sequence and structural features of novel coronavirus using in silico approaches: The main protease as molecular target
32194944 2020. Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CL pro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates
32581217 2020. Structural plasticity of SARS-CoV-2 3CL M(pro) active site cavity revealed by room temperature X-ray crystallography.

31724441 2020. Inhibition of SARS-CoV 3CL protease by flavonoids.
31863793 2020. In silico and in vitro analysis of small molecules and natural compounds targeting the 3CL protease of feline infectious peritonitis virus.
32632717 2020. In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking.
32646487 2020. Evolving geographic diversity in SARS-CoV2 and in silico analysis of replicating enzyme 3CL(pro) targeting repurposed drug candidates.
32661494 2020. Computational View toward the Inhibition of SARS-CoV-2 Spike Glycoprotein and the 3CL Protease.
32679006 2020. Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CL(pro)).
32706783 2020. In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation.
32729640 2020. Probing 3CL protease: Rationally designed chemical moieties for COVID-19.
32731361 2020. Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations.
32745925 2020. Polyacylated anthocyanins constructively network with catalytic dyad residues of 3CL(pro) of 2019-nCoV than monomeric anthocyanins: A structural-relationship activity study with 10 anthocyanins using in-silico approaches.
32746637 2020. Flavonoids with inhibitory activity against SARS-CoV-2 3CLpro.
32769050 2020. Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design.
32783247 2020. Tannins inhibit SARS-CoV-2 through binding with catalytic dyad residues of 3CL(pro) : An in silico approach with 19 structural different hydrolysable tannins.
32793181 2020. Quinolines-Based SARS-CoV-2 3CLpro and RdRp Inhibitors and Spike-RBD-ACE2 Inhibitor for Drug-Repurposing Against COVID-19: An in silico Analysis.
32810751 2020. The development of Coronavirus 3C-Like protease (3CL(pro)) inhibitors from 2010 to 2020.
32875950 2020. Proposing a fungal metabolite-flaviolin as a potential inhibitor of 3CL(pro) of novel coronavirus SARS-CoV-2 identified using docking and molecular dynamics.
32896226 2020. In-silico screening of plant-derived antivirals against main protease, 3CL(pro) and endoribonuclease, NSP15 proteins of SARS-CoV-2.
32909528 2020. Virtual screening of approved clinic drugs with main protease (3CL(pro)) reveals potential inhibitory effects on SARS-CoV-2.
32910955 2020. Structural-based virtual screening and in vitro assays for small molecules inhibiting the feline coronavirus 3CL protease as a surrogate platform for coronaviruses.
32928086 2020. In silico modeling of small molecule carboxamides as inhibitors of SARS-CoV 3CL protease: An approach towards combating COVID-19.
32954984 2020. In silico modeling for quick prediction of inhibitory activity against 3CL(pro) enzyme in SARS CoV diseases.
32963564 2020. Tea Polyphenols EGCG and Theaflavin Inhibit the Activity of SARS-CoV-2 3CL-Protease In Vitro.
33029165 2020. Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat's Claw) against the Main Protease 3CL(pro) of SARS-CoV-2 by Molecular Modeling.
33030102 2020. Finding potent inhibitors for COVID-19 main protease (M(pro)): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA.
33054210 2020. Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
33062953 2020. Identification of SARS-CoV-2 3CL Protease Inhibitors by a Quantitative High-Throughput Screening.
33084512 2020. Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations.
33100378 2020. Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases.
33134310 2020. Discovery of Potential Flavonoid Inhibitors Against COVID-19 3CL Proteinase Based on Virtual Screening Strategy.
33134697 2020. Quantitative Structure-Activity Relationship Machine Learning Models and their Applications for Identifying Viral 3CLpro- and RdRp-Targeting Compounds as Potential Therapeutics for COVID-19 and Related Viral Infections.
33152262 2020. Malleability of the SARS-CoV-2 3CL M(pro) Active-Site Cavity Facilitates Binding of Clinical Antivirals.
33200697 2020. Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (3CLpro): A Molecular Docking and Simulation Approach to Combat COVID-19.
33230349 2020. Advances in Developing Small Molecule SARS 3CL(pro) Inhibitors as Potential Remedy for Corona Virus Infection.
33249077 2020. Flavonols as potential antiviral drugs targeting SARS-CoV-2 proteases (3CL(pro) and PL(pro)), spike protein, RNA-dependent RNA polymerase (RdRp) and angiotensin-converting enzyme II receptor (ACE2).
33251389 2020. 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.
33287311 2020. Geranii Herba as a Potential Inhibitor of SARS-CoV-2 Main 3CL(pro), Spike RBD, and Regulation of Unfolded Protein Response: An In Silico Approach.
33291769 2020. Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CL(pro) of COVID-19 and Acts as Superoxide Radical Scavenger.
33319212 2021. Dual targeting of 3CLpro and PLpro of SARS-CoV-2: A novel structure-based design approach to treat COVID-19.
C7347502 2020. Inhibition of SARS-CoV-2 main protease 3CLpro by means of ?-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking.
C7676093 ?. In silico molecular docking and molecular dynamic simulation of potential inhibitors of 3C-like main proteinase (3CLpro) from severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) using selected african medicinal plants.

32388537 2020. Designing of improved drugs for COVID-19: Crystal structure of SARS-CoV-2 main protease M(pro).

32610445 2020. Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M(pro)).
32619669 2020. Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease.
32623357 2020. Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors.
32627689 2020. Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study.
32643550 2020. Potential of NO donor furoxan as SARS-CoV-2 main protease (M(pro)) inhibitors: in silico analysis.
32643552 2020. Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor.

32653646 2020. SARS-CoV and SARS-CoV-2 main protease residue interaction networks change when bound to inhibitor N3.

32662333 2020. Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease.
32663708 2020. Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (M(pro)) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation.
32668701 2020. High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2.

32678588 2020. SARS-CoV-2 Main Protease: A Molecular Dynamics Study.

32684114 2020. In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors.
32687345 2020. Structure-based virtual screening to discover potential lead molecules for the SARS-CoV-2 main protease.
32691697 2020. Natural derivatives with dual binding potential against SARS-CoV-2 main protease and human ACE2 possess low oral bioavailability: a brief computational analysis.
32696718 2020. Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study.
32696772 2020. Repurposing drugs against the main protease of SARS-CoV-2: mechanism-based insights supported by available laboratory and clinical data.
32705942 2020. Computational drug repurposing for the identification of SARS-CoV-2 main protease inhibitors.
32705952 2020. In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M(pro)) from flavonoid based phytochemical constituents of Calendula officinalis.
32705962 2020. Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2.
32711596 2020. 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.
32715956 2020. Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2.
32717117 2020. Peptidyl Acyloxymethyl Ketones as Activity-Based Probes for the Main Protease of SARS-CoV-2.
32717346 2020. Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy.
32719454 2020. Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates.

32722574 2020. In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection.

32734828 2020. Tackling COVID-19: identification of potential main protease inhibitors via structural analysis, virtual screening, molecular docking and MM-PBSA calculations.
32741312 2020. Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic.
32741313 2020. Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2.
32748969 2020. Evaluation of medicinal herbs as a potential therapeutic option against SARS-CoV-2 targeting its main protease.
32752947 2020. Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease.
32762411 2020. Identification of polyphenols from Broussonetia papyrifera as SARS CoV-2 main protease inhibitors using in silico docking and molecular dynamics simulation approaches.
32773989 2020. Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.
32787337 2020. Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2.
32787684 2020. Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study.
32795148 2020. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M(pro)) through docking, molecular mechanic & dynamic, and ADMET profiling.
32807047 2020. Potential Leads from Liquorice against SARS-CoV-2 Main Protease using Molecular Docking Simulation Studies.
32811367 2020. An in-silico evaluation of dietary components for structural inhibition of SARS-Cov-2 main protease.
32831522 2020. Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease.
32831523 2020. Molecular docking analysis of Withaferin A from Withania somnifera with the Glucose regulated protein 78 (GRP78) receptor and the SARS-CoV-2 main protease.
32831526 2020. Comments on Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease by Dai et al.(2020).
32831527 2020. Views on Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease by Dai et al. (2020).
32834115 2021. 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.
32834922 2020. Molecular docking suggests repurposing of brincidofovir as a potential drug targeting SARS-CoV-2 ACE2 receptor and main protease.
32835632 2020. In silico validation of coumarin derivatives as potential inhibitors against Main Protease, NSP10/NSP16-Methyltransferase, Phosphatase and Endoribonuclease of SARS CoV-2.
32837119 2020. Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19.
32838301 2020. Employing bioactive compounds derived from Ipomoea obscura (L.) to evaluate potential inhibitor for SARS-CoV-2 main protease and ACE2 protein.
32841477 2020. Allosteric inhibition of the SARS-CoV-2 main protease - insights from mass spectrometry-based assays.
32842509 2020. Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method.
32851919 2020. 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.
32853604 2020. Screening and evaluation of approved drugs as inhibitors of main protease of SARS-CoV-2.
32855413 2020. Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication.
32863430 2021. Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors.
32887884 2020. Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
32893632 2020. In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins.
32897138 2020. Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach.
32904625 2021. Exploration of inhibitory action of Azo imidazole derivatives against COVID-19 main protease (M(pro)): A computational study.
32905393 2020. Structural basis of SARS-CoV-2 main protease inhibition by a broad-spectrum anti-coronaviral drug.
32911432 2020. Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface.
32920239 2020. Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 alpha-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach.
32940134 2020. A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor.
32948116 2020. Identification of potential inhibitors of SARS-CoV-2 main protease and spike receptor from 10 important spices through structure-based virtual screening and molecular dynamic study.
32956664 2020. Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.
32957889 2020. Identification of Main Protease of Coronavirus SARS-CoV-2 (Mpro)Inhibitors from Melissa officinalis.
32962867 2020. Targeting SARS-CoV-2 Main Protease: A Computational Drug Repurposing Study.
32963413 2021. Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (M(pro): 6LU7).
32977949 2020. Andrographolide and its fluorescent derivative inhibit the main proteases of 2019-nCoV and SARS-CoV through covalent linkage.
32984999 2020. Virtual screening for functional foods against the main protease of SARS-CoV-2.
32998618 2020. The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation.
33007575 2020. An in-silico evaluation of COVID-19 main protease with clinically approved drugs.
33013255 2020. Screening of FDA Approved Drugs Against SARS-CoV-2 Main Protease: Coronavirus Disease.
33020742 2020. Novel hybrid antiviral VTRRT-13V2.1 against SARS-CoV2 main protease: retro-combinatorial synthesis and molecular dynamics analysis.
33022015 2020. Biochemical screening for SARS-CoV-2 main protease inhibitors.
33022567 2020. 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.
33022569 2020. Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach.
33025993 2020. Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations.
33027419 2020. Flavonoid glycosides and their putative human metabolites as potential inhibitors of the SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp).
33036293 2020. Clean Grinding Technique: A Facile Synthesis and In Silico Antiviral Activity of Hydrazones, Pyrazoles, and Pyrazines Bearing Thiazole Moiety against SARS-CoV-2 Main Protease (M(pro)).
33036548 2020. Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19.
33046764 2020. Drug binding dynamics of the dimeric SARS-CoV-2 main protease, determined by molecular dynamics simulation.
33047658 2020. Cysteine focused covalent inhibitors against the main protease of SARS-CoV-2.
33051297 2020. Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs.
33057452 2020. Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies.
33065388 2020. In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors.
33069672 2020. ADMET profile and virtual screening of plant and microbial natural metabolites as SARS-CoV-2 S1 glycoprotein receptor binding domain and main protease inhibitors.
33071354 2020. Fenoterol and dobutamine as COVID-19 main protease inhibitors: A virtual screening study.
33073712 2020. Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds.

33077821 2020. Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation.

33090359 2020. Hordatines as a Potential Inhibitor of COVID-19 Main Protease and RNA Polymerase: An In-Silico Approach.
33090785 2020. Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease.
33094680 2020. A multi-stage virtual screening of FDA-approved drugs reveals potential inhibitors of SARS-CoV-2 main protease.
33100380 2020. Identification of alkaloids from Justicia adhatoda as potent SARS CoV-2 main protease inhibitors: An in silico perspective.
33110386 2020. Computational selection of flavonoid compounds as inhibitors against SARS-CoV-2 main protease, RNA-dependent RNA polymerase and spike proteins: A molecular docking study.

33111431 2020. N-Terminomics for the Identification of In Vitro Substrates and Cleavage Site Specificity of the SARS-CoV-2 Main Protease.

33119257 2020. Profiling SARS-CoV-2 Main Protease (M(PRO)) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields.
33121282 2020. Potential of Ficus microcarpa metabolites against SARS-CoV-2 main protease supported by docking studies.
33137690 2020. Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay.
33140690 2020. DFT and docking studies of designed conjugates of noscapines & repurposing drugs: promising inhibitors of main protease of SARS-CoV-2 and falcipan-2.
33140695 2020. Computer aided identification of potential SARS CoV-2 main protease inhibitors from diterpenoids and biflavonoids of Torreya nucifera leaves.
33140777 2020. Structure-based lead optimization of herbal medicine rutin for inhibiting SARS-CoV-2's main protease.

33141358 2020. A comprehensive review on promising anti-viral therapeutic candidates identified against main protease from SARS-CoV-2 through various computational methods.

33151166 2021. Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies.
33158912 2020. Structure and inhibition of the SARS-CoV-2 main protease reveals strategy for developing dual inhibitors against M(pro) and cathepsin L.
33163253 2020. Crystal structure of SARS-CoV-2 main protease in complex with the natural product inhibitor shikonin illuminates a unique binding mode.
33168456 2020. 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.

33174415 2020. Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.

33179568 2020. In-silico drug repurposing for targeting SARS-CoV-2 main protease (M(pro)).
33179586 2020. Reprofiling of approved drugs against SARS-CoV-2 main protease: an in-silico study.
33181114 2020. In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2.
33184722 2020. Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA.
33200673 2020. Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach.
33200681 2020. Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m(pro)): a molecular docking, molecular dynamics and structure-activity relationship studies.
33205654 2020. Exploring the Mechanism of Covalent Inhibition: Simulating the Binding Free Energy of alpha-Ketoamide Inhibitors of the Main Protease of SARS-CoV-2.
33210561 2020. Structure-based identification of potential SARS-CoV-2 main protease inhibitors.
33213294 2020. Virtual screening and molecular simulation study of natural products database for lead identification of novel coronavirus main protease inhibitors.
33217661 2020. Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs.
33223766 2021. Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery.
33226303 2020. Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors.
33228481 2020. Molecular dynamics simulation perception study of the binding affinity performance for main protease of SARS-CoV-2.
33231155 2020. Catechin Derivatives as Inhibitor of COVID-19 Main Protease (Mpro): Molecular Docking studies unveils an opportunity against CORONA.
33236176 2020. Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease.
33243253 2020. Analysis of the efficacy of HIV protease inhibitors against SARS-CoV-2's main protease.
33246378 2020. Protease inhibitors targeting the main protease and papain-like protease of coronaviruses.
33251983 2020. Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease.
33255326 2020. Novel Small-Molecule Scaffolds as Candidates against the SARS Coronavirus 2 Main Protease: A Fragment-Guided in Silico Approach.
33257760 2020. Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).
33261847 2020. Synthesis, molecular docking, and in silico ADME/Tox profiling studies of new 1-aryl-5-(3-azidopropyl)indol-4-ones: Potential inhibitors of SARS CoV-2 main protease.
33278462 2020. 2-Pyridone natural products as inhibitors of SARS-CoV-2 main protease.
33283984 2020. A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors.
33285430 2020. An insight into the interaction between alpha-ketoamide- based inhibitor and coronavirus main protease: A detailed in silico study.
33288200 2020. The main protease and RNA-dependent RNA polymerase are two prime targets for SARS-CoV-2.
33289334 2020. 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.
33292085 2020. Depicting the inhibitory potential of polyphenols from Isatis indigotica root against the main protease of SARS CoV-2 using computational approaches.

33292134 2020. An Updated Review on SARS-CoV-2 Main Proteinase (MPro): Protein Structure and Small-Molecule Inhibitors.

33292147 2020. Evaluation of the Binding Affinity of Anti-Viral Drugs against Main Protease of SARS-CoV-2 through a Molecular Docking Study.

33294721 2020. Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease.

33309533 ?. Potential SARS-CoV-2 main protease inhibitors.
C7286259 ?. In silico screening of FDA approved drugs reveals ergotamine and dihydroergotamine as potential coronavirus main protease enzyme inhibitors.
C7295248 ?. Possible SARS-coronavirus 2 inhibitor revealed by simulated molecular docking to viral main protease and host toll-like receptor.

C7331567 2020. The SARS-CoV-2 main protease as drug target.

C7339105 2020. ?-Ketoamide Inhibitors of SARS-CoV-2 Main Protease.
C7651988 ?. Exploring the effect of ritonavir and TMC-310911 on SARS-CoV-2 and SARS-CoV main proteases: potential from a molecular perspective.
32643529 2020. Natural-like products as potential SARS-CoV-2 M(pro) inhibitors: in-silico drug discovery.
32653520 2020. Computational insights into tetracyclines as inhibitors against SARS-CoV-2 M(pro) via combinatorial molecular simulation calculations.
32691680 2020. Cyanobacterial metabolites as promising drug leads against the M(pro) and PL(pro) of SARS-CoV-2: an in silico analysis.
32815481 2020. Molecular docking and simulation studies on SARS-CoV-2 M(pro) reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.
32824454 2020. Putative SARS-CoV-2 M(pro) Inhibitors from an In-House Library of Natural and Nature-Inspired Products: A Virtual Screening and Molecular Docking Study.
32853525 2020. Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 M(pro).
32855394 2020. Promising inhibitors targeting M(pro): an ideal strategy for anti-SARS-CoV-2 drug discovery.
32859008 2020. Optimization Rules for SARS-CoV-2 M(pro) Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site.
32873185 2020. Repurposing simeprevir, calpain inhibitor IV and a cathepsin F inhibitor against SARS-CoV-2 and insights into their interactions with M(pro).
32907512 2020. SARS-CoV M(pro) inhibitory activity of aromatic disulfide compounds: QSAR model.
32984987 2020. Superiority of cilostazol among antiplatelet FDA-approved drugs against COVID 19 M(pro) and spike protein: Drug repurposing approach.
33069124 2021. MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (M(pro)) of nCoV-2.

33093684 2020. SARS-CoV-2 M(pro) inhibitors and activity-based probes for patient-sample imaging.

33100613 2020. Molecular docking analysis of selected phytochemicals against SARS-CoV-2 M(pro) receptor.
33131721 2020. Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 M(pro), using molecular docking and dynamics simulation studies.
33150855 2020. SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro) compounds from FDA approved drugs.
33172092 2020. Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M(pro) Protease.
33176880 2020. Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as M(Pro) inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2).
33200084 2020. Structure-guided discovery approach identifies potential lead compounds targeting M(pro) of SARS-CoV-2.
33200680 2020. In silico screening and molecular dynamics of phytochemicals from Indian cuisine against SARS-CoV-2 M(Pro).
32720571 2020. Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2.
33084512 2020. Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations.
32752938 2020. In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials.
32875925 2020. Active-site Molecular docking of Nigellidine with nucleocapsid- NSP2-MPro of COVID-19 and to human IL1R-IL6R and strong antioxidant role of Nigella-sativa in experimental rats.
32737681 2020. Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach.

32869854 2020. Using serpins cysteine protease cross-specificity to possibly trap SARS-CoV-2 Mpro with reactive center loop chimera.

33079314 2020. Using Chou's 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors.
33143552 2020. Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods.
33203811 2020. Potential SARS-CoV-2 protease Mpro inhibitors: Repurposing FDA-approved drugs.
C7309301 2020. Leucoefdin a potential inhibitor against SARS CoV-2 Mpro.
C7332229 2020. Azaphenantherene derivatives as inhibitor of SARS CoV-2 Mpro: Synthesis physicochemical quantum chemical and molecular docking analysis.

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