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Data associated with: Molecular Docking, ADME Analysis, and Estimation of MM/GBSA Binding-Free Energies of Coumarin Derivatives as Potential Inhibitors of SARS CoV-2 Receptors
posted on 2021-06-23, 12:00authored byAkhilesh Kumar Maurya, Nidhi Mishra
NOTE: there is no peer-reviewed publication associated with this data record.
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.
Funding
The authors are grateful to the Ministry of Human Resource Development for funding as seed grant money and Indian Institute of Information Technology Allahabad for providing laboratory support.