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dc.contributor.authorBalogun, Fatai Oladunnien_US
dc.contributor.authorNaidoo, Kayleneen_US
dc.contributor.authorAribisala, Jamiu Olasenien_US
dc.contributor.authorPillay, Charleneen_US
dc.contributor.authorSabiu, Saheeden_US
dc.identifier.citationBalogun, F.O. et al. 2022. Cheminformaticsidentification and validation of dipeptidyl peptidase-IV modulators from Shikimate pathway-derived phenolic acids towards interventive type-2 diabetes therapy. Metabolites. 12(10): 937-. doi:10.3390/metabo12100937en_US
dc.identifier.issn2218-1989 (Online)-
dc.identifier.otherisidoc: 5P4ZH-
dc.identifier.otherpubmed: 36295839-
dc.description.abstractRecently, dipeptidyl peptidase-IV (DPP-IV) has become an effective target in the management of type-2 diabetes mellitus (T2D). The study aimed to determine the efficacy of shikimate pathway-derived phenolic acids as potential DPP-IV modulators in the management of T2D. The study explored in silico (molecular docking and dynamics simulations) and in vitro (DPP-IV inhibitory and kinetics assays) approaches. Molecular docking findings revealed chlorogenic acid (CA) among the examined 22 phenolic acids with the highest negative binding energy (-9.0 kcal/mol) showing a greater affinity for DPP-IV relative to the standard, Diprotin A (-6.6 kcal/mol). The result was corroborated by MD simulation where it had a higher affinity (-27.58 kcal/mol) forming a more stable complex with DPP-IV than Diprotin A (-12.68 kcal/mol). These findings were consistent with in vitro investigation where it uncompetitively inhibited DPP-IV having a lower IC<sub>50</sub> (0.3 mg/mL) compared to Diprotin A (0.5 mg/mL). While CA showed promising results as a DPP-IV inhibitor, the findings from the study highlighted the significance of medicinal plants particularly shikimate-derived phenolic compounds as potential alternatives to synthetic drugs in the effective management of T2DM. Further studies, such as derivatisation for enhanced activity and in vivo evaluation are suggested to realize its full potential in T2D therapy.en_US
dc.format.extent17 pen_US
dc.publisherMDPI AGen_US
dc.relation.ispartofMetabolites; Vol. 12, Issue 10en_US
dc.subjectChlorogenic aciden_US
dc.subjectDiprotin Aen_US
dc.subjectDipeptidyl peptidase IVen_US
dc.subjectMolecular dynamics simulationsen_US
dc.subjectPhenolic acidsen_US
dc.subjectType-2 diabetes mellitusen_US
dc.subjectChlorogenic aciden_US
dc.subjectDipeptidyl peptidase IVen_US
dc.subjectDiprotin Aen_US
dc.subjectMolecular dynamics Simulationsen_US
dc.subjectPhenolic acidsen_US
dc.subjecttype-2 diabetes mellitusen_US
dc.subject0301 Analytical Chemistryen_US
dc.subject0601 Biochemistry and Cell Biologyen_US
dc.subject1103 Clinical Sciencesen_US
dc.titleCheminformatics identification and validation of dipeptidyl peptidase-IV modulators from Shikimate pathway-derived phenolic acids towards interventive type-2 diabetes therapyen_US
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