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In Silico ADME-T Evaluation of Natural DPP-IV Inhibitors for Rational Drug Design Against Diabetes

Author(s):

Rajeev K. Singla and Bairong Shen*   Pages 1 - 10 ( 10 )

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.

Objective and 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, zygophylo-side 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 toxicologi-cal properties, which leads to the prediction that zygophyloside E can be further tailored down to get the lead DPP-IV in-hibitor.

Conclusion: This assessment provides useful insight into the future development of novel drugs for the treatment of diabe-tes mellitus.

Keywords:

Dipeptidyl peptidase 4, Diabetes mellitus, Pharmacokinetic predictions, Antidiabetic agents, Systematic assessment, Glycosylation.

Affiliation:

Institutes for Systems Genetics, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041, Institutes for Systems Genetics, West China Hospital, Sichuan University, Chengdu, Sichuan, 610041



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