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Open AccessArticle

Model Optimization and In Silico Analysis of Potential Dipeptidyl Peptidase IV Antagonists from GC-MS Identified Compounds in Nauclea latifolia Leaf Extracts

1
Department of Biochemistry, Covenant University, PMB 1023, Ota 112212, Ogun State, Nigeria
2
Covenant University Public Health and Wellness Research Cluster (CUPHWERC), Covenant University, PMB 1023, Ota 112212, Ogun State, Nigeria
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(23), 5913; https://doi.org/10.3390/ijms20235913
Received: 8 August 2019 / Revised: 30 September 2019 / Accepted: 3 October 2019 / Published: 25 November 2019
Dipeptidyl peptidase IV (DPP-IV) is a pharmacotherapeutic target in type 2 diabetes. Inhibitors of this enzyme constitute a new class of drugs used in the treatment and management of type 2 diabetes. In this study, phytocompounds in Nauclea latifolia (NL) leaf extracts, identified using gas chromatography–mass spectroscopy (GC-MS), were tested for potential antagonists of DPP-IV via in silico techniques. Phytocompounds present in N. latifolia aqueous (NLA) and ethanol (NLE) leaf extracts were identified using GC–MS. DPP-IV model optimization and molecular docking of the identified compounds/standard inhibitors in the binding pocket was simulated. Drug-likeness, pharmacokinetic and pharmacodynamic properties of promising docked leads were also predicted. Results showed the presence of 50 phytocompounds in NL extracts of which only 2-O-p-methylphenyl-1-thio-β-d-glucoside, 3-tosylsedoheptulose, 4-benzyloxy-6-hydroxymethyl-tetrahydropyran-2,3,5-triol and vitamin E exhibited comparable or better binding iGEMDOCK and AutoDock Vina scores than the clinically prescribed standards. These four compounds exhibited promising drug-likeness as well as absorption, distribution, metabolism, excretion and toxicity (ADMET) properties suggesting their candidature as novel leads for developing DPP-IV inhibitors. View Full-Text
Keywords: gas chromatography-mass spectroscopy; Nauclea latifolia; dipeptidyl peptidase IV; in silico; homology modeling; molecular docking; ADMET gas chromatography-mass spectroscopy; Nauclea latifolia; dipeptidyl peptidase IV; in silico; homology modeling; molecular docking; ADMET
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Iheagwam, F.N.; Ogunlana, O.O.; Chinedu, S.N. Model Optimization and In Silico Analysis of Potential Dipeptidyl Peptidase IV Antagonists from GC-MS Identified Compounds in Nauclea latifolia Leaf Extracts. Int. J. Mol. Sci. 2019, 20, 5913.

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