Design and prediction of favorable substitution site in trifluorophenyl-substituted homopiperazine, pyrazoline, triazepane derivatives as dipeptidyl peptidase IV Inhibitors: HQSAR and docking studies

In this study, hologram quantitative structure –activity relationship (HQSAR) and molecular docking studies were performed on a dataset of 108 trifluorophenyl homopiperazine, pyrazoline, and triazepane derivatives as dipeptidyl peptidase IV inhibitors. HQSAR model was obtained using atoms, connection, donor, and acceptor as fragment distinctio n parameters with fragment size (4–7) using components (q2 = 0.738,r2 = 0.962). Molecular docking study was performed to identify novel potent inhibitors and the important amino acid residues, which formed an interaction with compound 105, were Ser-631, His-741, Tyr-663, Glu-204, Arg-123 and Ala-655 with receptor. These models were used to design new compounds fo r homopiperazine, pyrazoline, triazepane analogs and the results obtained from this study could be useful for further investigations.

Source: Network Modeling Analysis in Health Informatics and Bioinformatics - February 4, 2019 Category: Bioinformatics Source Type: research