Identifying structural–functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular dynamics simulation

The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery

(2021) Ziyang Fu et al.   Nature Communications

Structure analysis of the receptor binding of 2019-nCoV

(2020) Yun Chen et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

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

Twin Peaks: Presenting the Antagonistic Molecular Interplay of Curcumin with LasR and LuxR Quorum Sensing Pathways

(2020) Arpit Shukla et al.   CURRENT MICROBIOLOGY

Targeting the protein-protein interface pocket of Aurora-A-TPX2 complex: Rational drug design and validation

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

Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

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

Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease

(2020) Rakesh S. Joshi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Energetic contributions of amino acid residues and its cross‐talk to delineate ligand‐binding mechanism

(2020) Sivakumar Prasanth Kumar et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

COVID-19 Docking Server: A meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19

(2020) Ren Kong et al.   BIOINFORMATICS

The rise of gingerol as anti-QS molecule: Darkest episode in the LuxR-mediated bioluminescence saga

(2020) Paritosh Parmar et al.   BIOORGANIC CHEMISTRY

Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors

(2020) Sk. Abdul Amin et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural insight to hydroxychloroquine-3C-like proteinase complexation from SARS-CoV-2: inhibitor modelling study through molecular docking and MD-simulation study

(2020) Soumita Mukherjee et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity

(2020) Donghyuk Shin et al.   NATURE

Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (Mpro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation

(2020) Priyashi Rao et al.   BIOPHYSICAL CHEMISTRY

Mechanism and inhibition of the papain‐like protease, PLpro, of SARS‐CoV‐2

(2020) Theresa Klemm et al.   EMBO JOURNAL

Proposing a fungal metabolite-flaviolin as a potential inhibitor of 3CLpro of novel coronavirus SARS-CoV-2 identified using docking and molecular dynamics

(2020) Priyashi Rao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

From SARS to MERS, Thrusting Coronaviruses into the Spotlight

(2019) Zhiqi Song et al.   Viruses-Basel

Computational and in-vitro validation of natural molecules as potential Acetylcholinesterase inhibitors and neuroprotective agents

(2018) Ashwani Kumar et al.   Current Alzheimer Research

Antiviral Agents From Fungi: Diversity, Mechanisms and Potential Applications

(2018) Riikka Linnakoski et al.   Frontiers in Microbiology

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

The newly emerged SARS-Like coronavirus HCoV-EMC also has an “Achilles’ heel”: current effective inhibitor targeting a 3C-like protease

(2013) Zhilin Ren et al.   Protein & Cell

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improved prediction of protein side-chain conformations with SCWRL4

(2009) Georgii G. Krivov et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS