In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis

RNA-dependent RNA polymerase (RdRp) inhibitors: the current landscape and repurposing for the COVID-19 pandemic

(2021) Lei Tian et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

In silico Screening of Natural Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike RBD: Targets for COVID-19

(2021) Divya M. Teli et al.   Frontiers in Molecular Biosciences

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

(2020) Peng Zhou et al.   NATURE

Insights into the Recent 2019 Novel Coronavirus (SARS-CoV-2) in Light of Past Human Coronavirus Outbreaks

(2020) Hossam M. Ashour et al.   Pathogens

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

(2020) Zhenming Jin et al.   NATURE

Natural products and their derivatives against coronavirus: A review of the non‐clinical and pre‐clinical data

(2020) Muhammad T. Islam et al.   PHYTOTHERAPY RESEARCH

Structure of the RNA-dependent RNA polymerase from COVID-19 virus

(2020) Yan Gao 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

The Development of Coronavirus 3C-Like Protease (3CLpro) Inhibitors from 2010 to 2020

(2020) Yuzhi Liu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis

(2020) Satyam Singh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Drug discovery strategies for SARS-CoV-2

(2020) Zeenat A Shyr et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

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

In silico Drug Repurposing for COVID‐19: Targeting SARS‐CoV‐2 Proteins through Docking and Consensus Ranking

(2020) Claudio Cavasotto et al.   Molecular Informatics

A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS‐CoV‐2

(2020) Verena Battisti et al.   Molecular Informatics

A review of therapeutic agents and Chinese herbal medicines against SARS-COV-2 (COVID-19)

(2020) Fangfang Huang et al.   PHARMACOLOGICAL RESEARCH

Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design

(2020) Franz-Josef Meyer-Almes   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Characteristics of SARS-CoV-2 and COVID-19

(2020) Ben Hu et al.   NATURE REVIEWS MICROBIOLOGY

Functional and druggability analysis of the SARS-CoV-2 proteome

(2020) Claudio N. Cavasotto et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Structure-based design, synthesis and biological evaluation of a newer series of pyrazolo[1,5-a]pyrimidine analogues as potential anti-tubercular agents

(2019) Palmi Modi et al.   BIOORGANIC CHEMISTRY

Recent Updates on Computer-aided Drug Discovery: Time for a Paradigm Shift

(2018) Talambedu Usha et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Benzo[ d ]thiazole-2-carbanilides as new anti-TB chemotypes: Design, synthesis, biological evaluation, and structure-activity relationship

(2018) Tejas M. Dhameliya et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations

(2018) Saghir Abbas et al.   JOURNAL OF MOLECULAR STRUCTURE

Insights into the application of polyhydroxyalkanoates derivatives from the combination of experimental and simulation approaches

(2018) Maykel González Torres et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, homology modeling, molecular docking, dynamics, and antifungal screening of new 4-hydroxycoumarin derivatives as potential chitinase inhibitors

(2018) Rasha Z. Batran et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, biological evaluation and structure–activity relationship of 2-styrylquinazolones as anti-tubercular agents

(2016) Pradeep S. Jadhavar et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Benzo[ d ]thiazol-2-yl(piperazin-1-yl)methanones as new anti-mycobacterial chemotypes: Design, synthesis, biological evaluation and 3D-QSAR studies

(2016) Sahaj Pancholia et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

N-Arylalkylbenzo[d]thiazole-2-carboxamides as anti-mycobacterial agents: design, new methods of synthesis and biological evaluation

(2014) Parth Shah et al.   MedChemComm

Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

(2012) Wenbo Yu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Druggability Analysis and Structural Classification of Bromodomain Acetyl-lysine Binding Sites

(2012) Lewis R. Vidler et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

Topology and dynamics of the interaction between 5-nitroimidazole radiosensitizers and duplex DNA studied by a combination of docking, molecular dynamic simulations and NMR spectroscopy

(2011) Teodorico C. Ramalho et al.   JOURNAL OF MOLECULAR STRUCTURE