Title:In Silico ADMET Evaluation of Natural DPP-IV Inhibitors for Rational Drug Design against Diabetes
Volume: 21
Issue: 10
Author(s): Rajeev K. Singla and Bairong Shen*
Affiliation:
- Institutes for Systems Genetics, Frontiers Science Center for Disease-Related Molecular Network, West China Hospital, Sichuan University, Xinchuan Road 2222, Chengdu, Sichuan,China
Keywords:
Dipeptidyl peptidase 4, diabetes mellitus, pharmacokinetic predictions, antidiabetic agents, systematic assessment, glycosylation.
Abstract:
Background: As a metabolic and lifestyle disorder, diabetes mellitus poses a prodigious health risk. Out
of the many key targets, DPP-IV is one of the very imperative therapeutic targets for the treatment of diabetic patients.
Methods: In our current study, we have done the in silico simulations of ADME-T properties for naturally originated
potent DPP-IV inhibitors like quinovic acid, stigmasterol, quinovic acid-3-beta-D-glycopyranoside, zygophyloside E,
and lupeol. Structural topographies associated with different pharmacokinetic properties have been systematically
assessed.
Results: Glycosylation on quinovic acid is found to be noteworthy for the improvement of pharmacokinetic and
toxicological properties, which leads to the prediction that zygophyloside E can be further tailored down to get the
lead DPP-IV inhibitor.
Conclusion: This assessment provides useful insight into the future development of novel drugs for the treatment of
diabetes mellitus.