Dataset on Potential Biochemical Activities of Cylo phe-Ala-Asp-Gly-based Compounds as Caspase 1 Inhibitor
Published: 27 July 2024| Version 1 | DOI: 10.17632/hn36p8mp4r.1
Contributors:
Faith Eniola Olujinmi, , , Description
Seven Cylo Phe-Ala-Asp-Gly-based ligands were modeled and calculated using density functional theory method via B3LYP (6-31+G*) in Spartan '14. The compounds were accomplished in several phases, and the descriptors were displayed accordingly. The docking computation was performed using the induced fit approach for molecular docking research. The pharmacokinetic study of the molecule with the best binding affinity was carried out using ADMETSar 2.0, and all of the results were accurately reported.
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Institutions
Bowen University
Categories
Computer-Aided Drug Design