Identification of SARS‐CoV‐2 Main Protease Inhibitors Using Structure Based Virtual Screening and Molecular Dynamics Simulation of DrugBank Database

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

(2020) Manli Wang et al.   CELL RESEARCH

Recent discovery and development of inhibitors targeting coronaviruses

(2020) Thanigaimalai Pillaiyar et al.   DRUG DISCOVERY TODAY

Chloroquine and hydroxychloroquine as available weapons to fight COVID-19

(2020) Philippe Colson et al.   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase

(2020) Sarah F. Giardina et al.   JOURNAL OF MEDICINAL CHEMISTRY

Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5

(2020) William C. Wright et al.   JOURNAL OF MEDICINAL CHEMISTRY

Reducing mortality from 2019-nCoV: host-directed therapies should be an option

(2020) Alimuddin Zumla 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

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

A pneumonia outbreak associated with a new coronavirus of probable bat origin

(2020) Peng Zhou et al.   NATURE

Therapeutic options for the 2019 novel coronavirus (2019-nCoV)

(2020) Guangdi Li et al.   NATURE REVIEWS DRUG DISCOVERY

A Novel Coronavirus from Patients with Pneumonia in China, 2019

(2020) Na Zhu et al.   NEW ENGLAND JOURNAL OF MEDICINE

Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation

(2020) Daniel Wrapp et al.   SCIENCE

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

Molecular Stacking Effect on Small-Molecular Organic Light-Emitting Diodes Prepared with Solution Process

(2020) Ja Yeon Lee et al.   ACS Applied Materials & Interfaces

Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19

(2020) Nisha Muralidharan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

(2020) Linlin Zhang et al.   SCIENCE

Breakthrough: Chloroquine phosphate has shown apparent efficacy in treatment of COVID-19 associated pneumonia in clinical studies

(2020) Jianjun Gao et al.   BioScience Trends

Network-based drug repurposing for novel coronavirus 2019-nCoV/SARS-CoV-2

(2020) Yadi Zhou et al.   Cell Discovery

Candidate drugs against SARS-CoV-2 and COVID-19

(2020) Dwight L. McKee et al.   PHARMACOLOGICAL RESEARCH

General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes

(2020) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein Interfaces

(2019) Anthony J. Clark et al.   JOURNAL OF MOLECULAR BIOLOGY

Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia

(2019) Gerard Minuesa et al.   Nature Communications

Viral Macrodomains: Unique Mediators of Viral Replication and Pathogenesis

(2018) Anthony R. Fehr et al.   TRENDS IN MICROBIOLOGY

Network-based approach to prediction and population-based validation of in silico drug repurposing

(2018) Feixiong Cheng et al.   Nature Communications

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

(2018) Laura Pérez-Benito et al.   Scientific Reports

Coronaviruses — drug discovery and therapeutic options

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

The SARS-coronavirus papain-like protease: Structure, function and inhibition by designed antiviral compounds

(2015) Yahira M. Báez-Santos et al.   ANTIVIRAL RESEARCH

Mechanistic insights of SrtA–LPXTG blockers targeting the transpeptidase mechanism in Streptococcus mutans

(2015) Chandrabose Selvaraj et al.   RSC Advances

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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