Multi‐target approach against SARS‐CoV‐2 by stone apple molecules: A master key to drug design

Virtual screening and molecular dynamics simulation for identification of natural antiviral agents targeting SARS-CoV-2 NSP10

(2022) Huilin Zhao et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations

(2022) Rahul Singh et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Inhibition of nonstructural protein 15 of SARS‐CoV‐2 by golden spice: A computational insight

(2022) Rahul Singh et al.   CELL BIOCHEMISTRY AND FUNCTION

Molecular Docking Reveals Ivermectin and Remdesivir as Potential Repurposed Drugs Against SARS-CoV-2

(2021) Ahmad F. Eweas et al.   Frontiers in Microbiology

In silico investigation of critical binding pattern in SARS-CoV-2 spike protein with angiotensin-converting enzyme 2

(2021) Farzaneh Jafary et al.   Scientific Reports

Design, synthesis, biological evaluation and molecular dynamics simulation studies of imidazolidine-2,4-dione derivatives as novel PTP1B inhibitors

(2021) Yangchun Ma et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2

(2021) Rahul Singh et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Identification of potential plant bioactive as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors

(2021) Rahul Singh et al.   COMPUTERS IN BIOLOGY AND MEDICINE

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

(2021) Rahul Singh et al.   Journal of Traditional and Complementary Medicine

Potential of turmeric-derived compounds against RNA‐dependent RNA polymerase of SARS‐CoV‐2: An in-silico approach

(2021) Rahul Singh et al.   COMPUTERS IN BIOLOGY AND MEDICINE

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

(2021) Mario S. Valdés-Tresanco et al.   Journal of Chemical Theory and Computation

Identification of antiviral phytochemicals as a potential SARS-CoV-2 main protease (Mpro) inhibitor using docking and molecular dynamics simulations

(2021) Chirag N. Patel et al.   Scientific Reports

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

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

Coronaviruses — drug discovery and therapeutic options

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

Middle East respiratory syndrome coronavirus in dromedary camels: an outbreak investigation

(2013) Bart L Haagmans et al.   LANCET INFECTIOUS DISEASES