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In Silico ADMET Evaluation of Natural DPP-IV Inhibitors for Rational Drug Design against Diabetes

[ Vol. 21 , Issue. 10 ]

Author(s):

Rajeev K. Singla and Bairong Shen*   Pages 768 - 777 ( 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.

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.

Keywords:

Dipeptidyl peptidase 4, diabetes mellitus, pharmacokinetic predictions, antidiabetic agents, systematic assessment, glycosylation.

Affiliation:

Institutes for Systems Genetics, Frontiers Science Center for Disease-Related Molecular Network, West China Hospital, Sichuan University, Xinchuan Road 2222, Chengdu, Sichuan, Institutes for Systems Genetics, Frontiers Science Center for Disease-Related Molecular Network, West China Hospital, Sichuan University, Xinchuan Road 2222, Chengdu, Sichuan

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