Protease Inhibitory Effect of Natural Polyphenolic Compounds on SARS-CoV-2: An In Silico Study

Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set

(2020) Karina B. Santos et al.   Journal of Chemical Information and Modeling

SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor

(2020) Markus Hoffmann et al.   CELL

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

(2020) Zhenming Jin et al.   NATURE

A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease

(2020) Donald C. Hall et al.   Travel Medicine and Infectious Disease

Drug-induced liver injury in a COVID-19 patient: potential interaction of remdesivir with P-glycoprotein inhibitors

(2020) Emiel Leegwater et al.   CLINICAL INFECTIOUS DISEASES

An in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease

(2020) Brandon Havranek et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target

(2020) K. G. Arun et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study

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

Potential of Flavonoid-Inspired Phytomedicines against COVID-19

(2020) Wilfred Ngwa et al.   MOLECULES

Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach

(2020) Ranabir Majumder et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Antibacterial Properties of Polyphenols: Characterization and QSAR (Quantitative Structure–Activity Relationship) Models

(2019) Lynda Bouarab-Chibane et al.   Frontiers in Microbiology

QMEANDisCo – Distance Constraints Applied on Model Quality Estimation

(2019) Gabriel Studer et al.   BIOINFORMATICS

SWISS-MODEL: homology modelling of protein structures and complexes

(2018) Andrew Waterhouse et al.   NUCLEIC ACIDS RESEARCH

Neuroprotective Role of Natural Polyphenols

(2016) Carmela Spagnuolo et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

CHARMM TIP3P Water Model Suppresses Peptide Folding by Solvating the Unfolded State

(2016) Sander Boonstra et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enhancing the therapeutic effects of polyphenols with macromolecules

(2016) Susan Oliver et al.   Polymer Chemistry

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

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

Assessing the local structural quality of transmembrane protein models using statistical potentials (QMEANBrane)

(2014) Gabriel Studer et al.   BIOINFORMATICS

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

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

The Role of Phenolic Compounds in the Fight against Cancer – A Review

(2013) Márcio Carocho et al.   Anti-Cancer Agents in Medicinal Chemistry

Polyphenols, Inflammation, and Cardiovascular Disease

(2013) Christy C. Tangney et al.   Current Atherosclerosis Reports

CHARMM36 United Atom Chain Model for Lipids and Surfactants

(2013) Sarah Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cardioprotective effect of ritonavir, an antiviral drug, in isoproterenol induced myocardial necrosis: a new therapeutic implication

(2013) Prachi Gupta et al.   Journal of Translational Medicine

Correction: Mangiferin Prevents Guinea Pig Tracheal Contraction via Activation of the Nitric Oxide-Cyclic GMP Pathway

(2013) Aline B. Vieira et al.   PLoS One

Homology modeling a fast tool for drug discovery: Current perspectives

(2012) VK Vyas et al.   INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES

Automated comparative protein structure modeling with SWISS-MODEL and Swiss-PdbViewer: A historical perspective

(2010) Nicolas Guex et al.   ELECTROPHORESIS

Efficient Activation of the Severe Acute Respiratory Syndrome Coronavirus Spike Protein by the Transmembrane Protease TMPRSS2

(2010) S. Matsuyama et al.   JOURNAL OF VIROLOGY

Proteolytic Activation of the 1918 Influenza Virus Hemagglutinin

(2009) C. Chaipan et al.   JOURNAL OF VIROLOGY