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Repurposing of FDA ‐approved drugs against active site and potential allosteric drug‐binding sites of COVID ‐19 main protease

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Effect of Ivermectin on Time to Resolution of Symptoms Among Adults With Mild COVID-19
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Optimization of parameters for semiempirical methods II. Applications
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Repurposing of FDA ‐approved drugs against active site and potential allosteric drug‐binding sites of COVID ‐19 main protease
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Docking to Large Allosteric Binding Sites on Protein Surfaces
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Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein
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Covalent Versus Non-covalent Enzyme Inhibition: Which Route Should We Take? A Justification of the Good and Bad from Molecular Modelling Perspective
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Activation and maturation of SARS-CoV main protease
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Novel antiviral activity and mechanism of bromocriptine as a Zika virus NS2B-NS3 protease inhibitor
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The FDA-approved drug ivermectin inhibits the replication of SARS-CoV-2 in vitro
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Identification of potential allosteric communication pathways between functional sites of the bacterial ribosome by graph and elastic network models
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Drug targets, mechanisms of drug action, and therapeutics against SARS-CoV-2
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Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning
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COVID-19 treatment: close to a cure? A rapid review of pharmacotherapies for the novel coronavirus (SARS-CoV-2)
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Prediction of potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2 using comprehensive drug repurposing and molecular docking approach
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Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach
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Potential therapeutic targets for combating SARS-CoV-2: Drug repurposing, clinical trials and recent advancements
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Utilizing drug repurposing against COVID-19 – Efficacy, limitations, and challenges
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Phytotherapeutics and SARS-CoV-2 infection: Potential role of bioflavonoids
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Is hesperidin essential for prophylaxis and treatment of COVID-19 Infection?
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Unfolding events of Chymotrypsin Inhibitor 2 (CI2) revealed by Monte Carlo (MC) simulations and their consistency from structure-based analysis of conformations
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Allosteric sites: remote control in regulation of protein activity
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The Origin of Allosteric Functional Modulation: Multiple Pre-existing Pathways
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Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms
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Discovery of New Hydroxyethylamine Analogs against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies
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Computational Determination of Potential Inhibitors of SARS-CoV‑2 Main Protease
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Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV‑2 Main Protease
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Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV‑2 Mpro
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Local and Global Motions Underlying Antibiotic Binding in Bacterial Ribosome
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Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV‑2 Main Protease
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ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
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An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy
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Ebselen, Disulfiram, Carmofur, PX-12, Tideglusib, and Shikonin Are Nonspecific Promiscuous SARS-CoV‑2 Main Protease Inhibitors
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SARS CoV Main Proteinase: The Monomer−Dimer Equilibrium Dissociation Constant
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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
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PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p K a Predictions
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MMPBSA.py : An Efficient Program for End-State Free Energy Calculations
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The resurgence of covalent drugs
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Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease
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Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication
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Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease
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Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
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Effect of nanoencapsulation on volatile constituents, and antioxidant and anticancer activities of Algerian Origanum glandulosum Desf. essential oil
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Dynamics of the ACE2–SARS-CoV-2/SARS-CoV spike protein interface reveal unique mechanisms
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Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2
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Discovery of SARS-CoV-2 antiviral synergy between remdesivir and approved drugs in human lung cells
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Antiviral agents against COVID-19: structure-based design of specific peptidomimetic inhibitors of SARS-CoV-2 main protease
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Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
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A Novel Coronavirus from Patients with Pneumonia in China, 2019
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Remdesivir for the Treatment of Covid-19 — Final Report
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Dexamethasone in Hospitalized Patients with Covid-19
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Synchronization of trajectories in canonical molecular-dynamics simulations: Observation, explanation, and exploitation
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Comparison of simple potential functions for simulating liquid water
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Bepridil is potent against SARS-CoV-2 in vitro
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Dipyridamole, chloroquine, montelukast sodium, candesartan, oxytetracycline, and atazanavir are not SARS-CoV-2 main protease inhibitors
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Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target
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Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL pro
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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
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DrugBank: a comprehensive resource for in silico drug discovery and exploration
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DNABINDPROT: fluctuation-based predictor of DNA-binding residues within a network of interacting residues
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Potential RNA-dependent RNA polymerase inhibitors as prospective therapeutics against SARS-CoV-2
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Gaussian Dynamics of Folded Proteins
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The tyrosine kinase inhibitor nilotinib inhibits SARS‐CoV‐2 in vitro
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Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
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X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease
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Molecular Docking and Molecular Dynamic Study of Two Viral Proteins Associated with SARS-CoV-2 with Ivermectin
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Repurposing of FDA approved drugs targeting Main protease MPro for SARS-CoV-2
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Antiviral and Virucidal Activities of Natural Products
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Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery
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WHO Declares COVID-19 a Pandemic.
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Drug Repurposing of Approved Drugs Elbasvir, Ledipasvir, Paritaprevir, Velpatasvir, Antrafenine and Ergotamine for Combating COVID19
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Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations
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Allosteric Binding Sites of the SARS-CoV-2 Main Protease: Potential Targets for Broad-Spectrum Anti-Coronavirus Agents
inferred← citeshttps://doi.org/10.2174/0109298673296749240207115303openalex-snapshot
Structural-based Study to Identify the Repurposed Candidates against Bacterial Infections
inferred← citeshttps://doi.org/10.2174/1386207325666220816125639openalex-snapshot
Evaluations of FDA-approved Drugs Targeting 3CLP of SARS-CoV-2 Employing a Repurposing Strategy
inferred← citeshttps://doi.org/10.2174/1386207325666220818141112openalex-snapshot
In silico Identification of Novel SARS-CoV-2 Main Protease and Nonstructural Protein 13 (nsp13) Inhibitors through Consensus Docking and Free Binding Energy Calculations
inferred← citeshttps://doi.org/10.33435/tcandtc.1121985openalex-snapshot
An in silico investigation of allosteric inhibition potential of Dihydroergotamine against Sars-CoV-2 Main Protease (MPro)
inferred← citeshttps://doi.org/10.3389/fmolb.2024.1451280openalex-snapshot
A potential allosteric inhibitor of SARS-CoV-2 main protease (Mpro) identified through metastable state analysis
inferred← citeshttps://doi.org/10.3390/antibiotics10081011openalex-snapshot
Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World
inferred← citeshttps://doi.org/10.3390/catal13030605openalex-snapshot
Exploring the Potential of Black Soldier Fly Larval Proteins as Bioactive Peptide Sources through in Silico Gastrointestinal Proteolysis: A Cheminformatic Investigation
inferred← citeshttps://doi.org/10.3390/ijms26073293openalex-snapshot
In Silico Identification of Putative Allosteric Pockets and Inhibitors for the KRASG13D-SOS1 Complex in Cancer Therapy
inferred← citeshttps://doi.org/10.3390/life12091384openalex-snapshot
Ivermectin: A Controversial Focal Point during the COVID-19 Pandemic
inferred← citeshttps://doi.org/10.3390/molecules27134210openalex-snapshot
In Silico Screening of Novel TMPRSS2 Inhibitors for Treatment of COVID-19
inferred← citeshttps://doi.org/10.3390/molecules27248773openalex-snapshot
Virtual Screening of FDA-Approved Drugs for Enhanced Binding with Mitochondrial Aldehyde Dehydrogenase
inferred← citeshttps://doi.org/10.3390/molecules28186696openalex-snapshot
Antiviral Effect of 5′-Arylchalcogeno-3-aminothymidine Derivatives in SARS-CoV-2 Infection
inferred← citeshttps://doi.org/10.3390/v14071458openalex-snapshot
Commercially Available Flavonols Are Better SARS-CoV-2 Inhibitors than Isoflavone and Flavones
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