In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors

Computer simulation to identify selective inhibitor for human phosphodiesterase10A

(2021) Vijay Kumar Bhardwaj et al.   JOURNAL OF MOLECULAR LIQUIDS

Potential Natural Products Against Respiratory Viruses: A Perspective to Develop Anti-COVID-19 Medicines

(2021) Marzieh Omrani et al.   Frontiers in Pharmacology

Epigallocatechin-3-gallate, an active ingredient of Traditional Chinese Medicines, inhibits the 3CLpro activity of SARS-CoV-2

(2021) Ashuai Du et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration

(2021) Rahul Singh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Taming the ringmaster of the genome (PCNA): Phytomolecules for anticancer therapy against a potential non-oncogenic target

(2021) Vijay Kumar Bhardwaj et al.   JOURNAL OF MOLECULAR LIQUIDS

Phytochemical Moieties From Indian Traditional Medicine for Targeting Dual Hotspots on SARS-CoV-2 Spike Protein: An Integrative in-silico Approach

(2021) V. Umashankar et al.   Frontiers in Medicine

In silico investigation of potential small molecule inhibitors of the SARS-CoV-2 nsp10-nsp16 methyltransferase complex

(2021) Julia Liang et al.   CHEMICAL PHYSICS LETTERS

Bioassay-guided isolation of a new cytotoxic ceramide from Cyperus rotundus L.

(2021) Reham M. Samra et al.   SOUTH AFRICAN JOURNAL OF BOTANY

Bioactive Molecules of Tea as Potential Inhibitors for RNA-Dependent RNA Polymerase of SARS-CoV-2

(2021) Vijay Kumar Bhardwaj et al.   Frontiers in Medicine

Virtual screening by targeting proteolytic sites of furin and TMPRSS2 to propose potential compounds obstructing the entry of SARS-CoV-2 virus into human host cells

(2021) Seshu Vardhan et al.   Journal of Traditional and Complementary Medicine

Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies

(2021) Ahmed A. Zaki et al.   Journal of Traditional and Complementary Medicine

A new insight into protein-protein interactions and the effect of conformational alterations in PCNA

(2020) Vijay Kumar Bhardwaj et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

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

Potential Drugs Targeting Early Innate Immune Evasion of SARS-Coronavirus 2 via 2’-O-Methylation of Viral RNA

(2020) José Antonio Encinar et al.   Viruses-Basel

A Structural View of SARS-CoV-2 RNA Replication Machinery: RNA Synthesis, Proofreading and Final Capping

(2020) Maria Romano et al.   Cells

Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study

(2020) Elham Tazikeh-Lemeski et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Antiviral activity of green tea and black tea polyphenols in prophylaxis and treatment of COVID-19: A review

(2020) Susmit Mhatre et al.   PHYTOMEDICINE

Structural analysis of the SARS-CoV-2 methyltransferase complex involved in RNA cap creation bound to sinefungin

(2020) Petra Krafcikova et al.   Nature Communications

High-resolution structures of the SARS-CoV-2 2′-O-methyltransferase reveal strategies for structure-based inhibitor design

(2020) Monica Rosas-Lemus et al.   Science Signaling

Natural Plant Products: A Less Focused Aspect for the COVID-19 Viral Outbreak

(2020) Anamika Pandey et al.   Frontiers in Plant Science

Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs

(2020) Vijay Kumar Bhardwaj et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Depicting the inhibitory potential of polyphenols from Isatis indigotica root against the main protease of SARS CoV-2 using computational approaches

(2020) Rajesh Ghosh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2

(2020) Jatin Sharma et al.   FOOD CHEMISTRY

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

(2018) Veronica Salmaso et al.   Frontiers in Pharmacology

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians

(2017) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Molecular docking for drug discovery and development: a widely used approach but far from perfect

(2016) Guimin Wang et al.   Future Medicinal Chemistry

Binding of the Methyl Donor S -Adenosyl-l-Methionine to Middle East Respiratory Syndrome Coronavirus 2′- O -Methyltransferase nsp16 Promotes Recruitment of the Allosteric Activator nsp10

(2016) Wahiba Aouadi et al.   JOURNAL OF VIROLOGY

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

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

Attenuation and Restoration of Severe Acute Respiratory Syndrome Coronavirus Mutant Lacking 2'-O-Methyltransferase Activity

(2014) V. D. Menachery et al.   JOURNAL OF VIROLOGY

Coronavirus non-structural protein 16: Evasion, attenuation, and possible treatments

(2014) Vineet D. Menachery et al.   VIRUS RESEARCH

Insights into RNA synthesis, capping, and proofreading mechanisms of SARS-coronavirus

(2014) Marion Sevajol et al.   VIRUS RESEARCH

SARS-CoV ORF1b-encoded nonstructural proteins 12–16: Replicative enzymes as antiviral targets

(2013) Lorenzo Subissi et al.   ANTIVIRAL RESEARCH

Virtual Screening Strategies in Drug Discovery: A Critical Review

(2013) A. Lavecchia et al.   CURRENT MEDICINAL CHEMISTRY

Tea and Health: Studies in Humans

(2013) Naghma Khan et al.   CURRENT PHARMACEUTICAL DESIGN

Green tea extract: Chemistry, antioxidant properties and food applications – A review

(2013) S.P.J. Namal Senanayake   Journal of Functional Foods

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5

(2011) Mark J. Abraham et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Biochemical and Structural Insights into the Mechanisms of SARS Coronavirus RNA Ribose 2′-O-Methylation by nsp16/nsp10 Protein Complex

(2011) Yu Chen et al.   PLoS Pathogens

Crystal Structure and Functional Analysis of the SARS-Coronavirus RNA Cap 2′-O-Methyltransferase nsp10/nsp16 Complex

(2011) Etienne Decroly et al.   PLoS Pathogens