Data associated with the published manuscript: Molecular Docking, ADME Analysis, and Estimation of MM/GBSA Binding-Free Energies of Coumarin Derivatives as Potential Inhibitors of SARS CoV-2 Receptors

2020-04-23T15:47:28Z (GMT) by Akhilesh Kumar Maurya Nidhi Mishra
This dataset consists of 1 .zip file of data and 2 .txt metadata files. The data are in silico molecular modelling using the Glide module of Schrodinger (see Reference below for link). The .zip file contains the following folders:

- RAW_data - containing the ligands and proteins of SARS CoV-2

- Generated_data_docked - containing the docked and ADME/T or QuikProp data of endoribonuclease, methyltransferase, phosphatase, and protease

- MMGBSA - containing the MM-GBSA data of endoribonuclease, methyltransferase, phosphatase, and protease

The related manuscript presents in silico screening of coumarin derivatives against protease, NSP15 endonuclease, ADP ribose of phosphatase NSP3 and methyltransferase NSP16 of SARS-CoV-2. These data will provide information to other researchers with opportunities to identify accurate drugs to treat COVID-19.

Molecular docking was performed on GLIDE (Grid-based Ligand Docking with Energetics) module of maestro 12.0 (Schrodinger LLC 2019, USA) between ligand/s molecules with a receptor macromolecule, mainly protein.