Finding potential inhibitors for Main protease (Mpro) of SARS-CoV-2 through Virtual screening and MD simulation studies

SCREENING POTENTIAL INHIBITOR FROM ACTINOMYCETES FOR DIHYDROFOLATE REDUCTASE OF STAPHYLOCOCCUS AUREUS – IN VITRO AND IN SILICO STUDIES

(2023) Velusamy Sharmila et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents

(2021) Vicky Mody et al.   Communications Biology

Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease

(2021) Hylemariam Mihiretie Mengist et al.   Frontiers in Chemistry

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding

(2021) Edward B. Miller et al.   Journal of Chemical Theory and Computation

Host Cell and SARS-CoV-2-Associated Molecular Structures and Factors as Potential Therapeutic Targets

(2021) Jitendra Kumar Chaudhary et al.   Cells

Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur

(2020) Zhenming Jin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

Putative Drug Target Identification in Tinea Causing Pathogen Trichophyton rubrum Using Subtractive Proteomics Approach

(2020) Mohamed Hussain Syed Abuthakir et al.   CURRENT MICROBIOLOGY

Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors

(2020) Ying Fu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

COVID-19: Immediate Predictors of Individual Resilience

(2020) Regardt J. Ferreira et al.   Sustainability

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

SARS‐CoV‐2 specific virulence factors in COVID‐19

(2020) Ashutosh Kumar et al.   JOURNAL OF MEDICAL VIROLOGY

Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein

(2019) Joel Ricci-López et al.   PLoS One

Inhibition of SARS-CoV 3CL protease by flavonoids

(2019) Seri Jo et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Structural insights into conformational stability of both wild-type and mutant EZH2 receptor

(2016) Imlimaong Aier et al.   Scientific Reports

The Pfam protein families database: towards a more sustainable future

(2015) Robert D. Finn et al.   NUCLEIC ACIDS RESEARCH

Structures of theMiddle East respiratory syndrome coronavirus3C-like protease reveal insights into substrate specificity

(2015) Danielle Needle et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

ConSurf: Using Evolutionary Data to Raise Testable Hypotheses about Protein Function

(2013) Gershon Celniker et al.   ISRAEL JOURNAL OF CHEMISTRY

Softening the Rule of Five—where to draw the line?

(2011) Joachim Petit et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery of the First Insect Nidovirus, a Missing Evolutionary Link in the Emergence of the Largest RNA Virus Genomes

(2011) Phan Thi Nga et al.   PLoS Pathogens

Mutation of Glu-166 Blocks the Substrate-Induced Dimerization of SARS Coronavirus Main Protease

(2010) Shu-Chun Cheng et al.   BIOPHYSICAL JOURNAL

Three-dimensional domain swapping as a mechanism to lock the active conformation in a super-active octamer of SARS-CoV main protease

(2010) Shengnan Zhang et al.   Protein & Cell