Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease

Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease

(2021) Chandrabose Selvaraj et al.   Frontiers in Chemistry

Potential inhibitors against 2019-nCoV coronavirus M protease from clinically approved medicines

(2020) Xin Liu et al.   Journal of Genetics and Genomics

Emerging coronaviruses: Genome structure, replication, and pathogenesis

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α-Ketoamides as Broad-Spectrum Inhibitors of Coronavirus and Enterovirus Replication: Structure-Based Design, Synthesis, and Activity Assessment

(2020) Linlin Zhang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Genomic characterisation and epidemiology of 2019 novel coronavirus: implications for virus origins and receptor binding

(2020) Roujian Lu et al.   LANCET

Epidemiological and clinical characteristics of 99 cases of 2019 novel coronavirus pneumonia in Wuhan, China: a descriptive study

(2020) Nanshan Chen et al.   LANCET

Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

(2020) Chaolin Huang et al.   LANCET

Responding to Covid-19 — A Once-in-a-Century Pandemic?

(2020) Bill Gates   NEW ENGLAND JOURNAL OF MEDICINE

Molecular and serological investigation of 2019-nCoV infected patients: implication of multiple shedding routes

(2020) Wei Zhang et al.   Emerging Microbes & Infections

The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2

(2020)   Nature Microbiology

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

(2020) Canrong Wu et al.   Acta Pharmaceutica Sinica B

COVID-19 Does Not Lead to a “Typical” Acute Respiratory Distress Syndrome

(2020) Luciano Gattinoni et al.   AMERICAN JOURNAL OF RESPIRATORY AND CRITICAL CARE MEDICINE

Probable Molecular Mechanism of Remdesivir for the Treatment of COVID-19: Need to Know More

(2020) Abinit Saha et al.   ARCHIVES OF MEDICAL RESEARCH

Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches

(2020) Anuj Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main protease

(2020) Chinmayee Choudhury   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study

(2020) Davide Gentile et al.   Marine Drugs

A SARS-CoV-2 protein interaction map reveals targets for drug repurposing

(2020) David E. Gordon et al.   NATURE

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

15 drugs being tested to treat COVID-19 and how they would work

(2020) Leah Shaffer   NATURE MEDICINE

Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur

(2020) Zhenming Jin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Remdesivir for the Treatment of Covid-19 — Preliminary Report

(2020) John H. Beigel et al.   NEW ENGLAND JOURNAL OF MEDICINE

A Trial of Lopinavir–Ritonavir in Adults Hospitalized with Severe Covid-19

(2020) Bin Cao et al.   NEW ENGLAND JOURNAL OF MEDICINE

Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

(2020) Wenhao Dai et al.   SCIENCE

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

Preliminary Estimates of the Prevalence of Selected Underlying Health Conditions Among Patients with Coronavirus Disease 2019 — United States, February 12–March 28, 2020

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Chemistry and Biology of SARS-CoV-2

(2020) Alexander Dömling et al.   Chem

Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants

(2020) Muhammad Tahir ul Qamar et al.   Journal of Pharmaceutical Analysis

Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease

(2020) Chunlong Ma et al.   CELL RESEARCH

Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling

(2020) Marina Macchiagodena et al.   CHEMICAL PHYSICS LETTERS

Probing 3CL protease: Rationally designed chemical moieties for COVID ‐19

(2020) Mousmee Sharma et al.   DRUG DEVELOPMENT RESEARCH

Transmission of SARS-CoV-2: an update of current literature

(2020) Kishan P. Patel et al.   EUROPEAN JOURNAL OF CLINICAL MICROBIOLOGY & INFECTIOUS DISEASES

Potential therapeutic use of ebselen for COVID-19 and other respiratory viral infections

(2020) Helmut Sies et al.   FREE RADICAL BIOLOGY AND MEDICINE

Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study

(2020) Witor Ribeiro Ferraz et al.   Future Medicinal Chemistry

Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

(2020) Alessandro Grottesi et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

In-silico investigation of phytochemicals from Asparagus racemosus as plausible antiviral agent in COVID-19

(2020) Rupesh V. Chikhale et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis

(2020) Nima Razzaghi-Asl et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Repurposing Low–Molecular-Weight Drugs Against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2

(2020) Jia Gao et al.   Journal of Physical Chemistry Letters

Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach

(2020) Ashish M. Kanhed et al.   MOLECULAR DIVERSITY

3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice

(2020) Athri D. Rathnayake et al.   Science Translational Medicine

Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19

(2020) Rashi Jain et al.   STRUCTURAL CHEMISTRY

In silico prediction of potential inhibitors for the Main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing

(2020) Yogesh Kumar et al.   Journal of Infection and Public Health

SARS-Coronavirus-2 Nsp13 Possesses NTPase and RNA Helicase Activities That Can Be Inhibited by Bismuth Salts

(2020) Ting Shu et al.   VIROLOGICA SINICA

Class A G Protein-Coupled Receptor Antagonist Famotidine as a Therapeutic Alternative against SARS-CoV2: An In Silico Analysis

(2020) Joseph T. Ortega et al.   Biomolecules

Targeting SARS-CoV-2 Main Protease: A Computational Drug Repurposing Study

(2020) Krishnaprasad Baby et al.   ARCHIVES OF MEDICAL RESEARCH

Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: Structural genomics approach

(2020) Ahmad Abu Turab Naqvi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 Mpro using molecular docking and dynamics simulations studies

(2020) Shahzaib Ahamad et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Antitussive noscapine and antiviral drug conjugates as arsenal against COVID-19: a comprehensive chemoinformatics analysis

(2020) Neeraj Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

(2020) Priya Shree et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural stability of the SARS-CoV-2 main protease: Can metal ions affect function?

(2020) John J. Kozak et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

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

(2020) Jeddidiah W.D. Griffin   JOURNAL OF STRUCTURAL BIOLOGY

SARS-CoV-2 Mpro inhibitors and activity-based probes for patient-sample imaging

(2020) Wioletta Rut et al.   Nature Chemical Biology

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

(2020) Sabri Ahmed Cherrak et al.   PLoS One

Biochemical screening for SARS-CoV-2 main protease inhibitors

(2020) Camila Coelho et al.   PLoS One

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

(2020) Zhe Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Optimization Rules for SARS-CoV-2 Mpro Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site

(2020) Shana V. Stoddard et al.   Viruses-Basel

Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease

(2020) Lifeng Fu et al.   Nature Communications

Many small steps towards a COVID-19 drug

(2020) Daniel A. Erlanson   Nature Communications

Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

(2020) Alice Douangamath et al.   Nature Communications

Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication

(2020) Wayne Vuong et al.   Nature Communications

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods

(2020) Carlos A. Ramos-Guzmán et al.   ACS Catalysis

Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors

(2020) Sk. Abdul Amin et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease

(2020) Farwa Batool et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2

(2020) Renata Abel et al.   Frontiers in Chemistry

Origin and evolution of pathogenic coronaviruses

(2018) Jie Cui et al.   NATURE REVIEWS MICROBIOLOGY

Efficacy of a 3C-like protease inhibitor in treating various forms of acquired feline infectious peritonitis

(2017) Niels C Pedersen et al.   JOURNAL OF FELINE MEDICINE AND SURGERY

Safety and efficacy of ebselen for the prevention of noise-induced hearing loss: a randomised, double-blind, placebo-controlled, phase 2 trial

(2017) Jonathan Kil et al.   LANCET

Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease

(2017) Kemel Arafet et al.   ACS Catalysis

An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

(2016) Thanigaimalai Pillaiyar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Coronaviruses — drug discovery and therapeutic options

(2016) Alimuddin Zumla et al.   NATURE REVIEWS DRUG DISCOVERY

Effects of the potential lithium-mimetic, ebselen, on impulsivity and emotional processing

(2016) Charles Masaki et al.   PSYCHOPHARMACOLOGY

Reversal of the Progression of Fatal Coronavirus Infection in Cats by a Broad-Spectrum Coronavirus Protease Inhibitor

(2016) Yunjeong Kim et al.   PLoS Pathogens

Broad-Spectrum Inhibitors against 3C-Like Proteases of Feline Coronaviruses and Feline Caliciviruses

(2015) Yunjeong Kim et al.   JOURNAL OF VIROLOGY

From SARS to MERS: crystallographic studies on coronaviral proteases enable antiviral drug design

(2014) Rolf Hilgenfeld   FEBS Journal

Dynamically-Driven Enhancement of the Catalytic Machinery of the SARS 3C-Like Protease by the S284-T285-I286/A Mutations on the Extra Domain

(2014) Liangzhong Lim et al.   PLoS One

A safe lithium mimetic for bipolar disorder

(2013) Nisha Singh et al.   Nature Communications

Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses

(2012) Y. Kim et al.   JOURNAL OF VIROLOGY

Emerging principles in protease-based drug discovery

(2010) Marcin Drag et al.   NATURE REVIEWS DRUG DISCOVERY

Individual and common inhibitors of coronavirus and picornavirus main proteases

(2009) Chih-Jung Kuo et al.   FEBS LETTERS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular dynamic simulations analysis of ritronavir and lopinavir as SARS-CoV 3CLpro inhibitors

(2008) Veena Nukoolkarn et al.   JOURNAL OF THEORETICAL BIOLOGY

Evaluating the 3C-like protease activity of SARS-Coronavirus: Recommendations for standardized assays for drug discovery

(2007) Valerie Grum-Tokars et al.   VIRUS RESEARCH