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

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.

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.

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