Curation data of SARS-CoV-2 Main Protease (Mpro) PDB entries and Glide_High-throughput virtual screening (HTVS)_Flavonoids Docking Scores

Published: 14 November 2024| Version 1 | DOI: 10.17632/bt4ycypphk.1
Contributors:
Vasudeva Rao Avupati,

Description

High-throughput virtual screening, modlecular docking scores dataset of 2055 flavonoids against the SARS-CoV-2 main protease 6LU7 using Schrodinger Glide software. Curation data of SARS-CoV-2 Main Protease (Mpro) PDB entries used for the identification and selection of docking protein.

Files

Steps to reproduce

Step 1: Target protein download from the Protein Data Bank (PDB) site PDB ID: 6LU7 Step 2: Ligand database download from the PubChem site using flavonoid backbone as the structure query. Step 3: Prepare target protein for docking studies using Protein Prep Wizard software of Schrodinger using default parameters. Step 4: Prepare binding site based on the co-crystallized ligand of 6LU7 by Schrodinger Glide Grid software. Step 5: Perform ligand-docking studies using Schrodinger Glide ligand-dkcing software by High-Throughput Virtual Screening (HTVS) mode. Step 6: Document the docking score of the HTVS protocol and interpret the results to derive the hypothesis.

Institutions

International Medical University

Categories

Protease Inhibitor, Severe Acute Respiratory Syndrome Coronavirus 2, Virtual Screening

Funding

International Medical University

MMM 1-2022(05)

Licence