Computational screening of dipeptidyl peptidase IV inhibitors from micoroalgal metabolites by pharmacophore modeling and molecular docking

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dc.contributor.authorSelvaraj, Gurudeeban
dc.contributor.authorKaliamurthi, Satyavani
dc.contributor.authorCakmak, Zeynep E.
dc.contributor.authorCakmak, Turgay
dc.date.accessioned2020-06-25T18:16:09Z
dc.date.available2020-06-25T18:16:09Z
dc.date.issued2016
dc.departmentKırıkkale Üniversitesi
dc.descriptionKaliamurthi, Satyavani/0000-0002-3604-8810; Selvaraj, Gurudeeban/0000-0002-7223-3853; Elibol Cakmak, Zeynep/0000-0002-6772-5570; Cakmak, Turgay/0000-0002-4953-8384
dc.description.abstractDipeptidyl peptidase IV (DPP-IV) catalyzes conversion of GLP1 (glucagon like peptide 1) to inert structure, which results in insufficient secretion of insulin and increase in postprandial blood glucose level. The present study attempts to identify novel inhibitors from bioactive metabolites present in microalgae against DPP-IV through virtual screening, molecular docking, and pharmacophore modeling for the active target. Possible binding modes of all 60 ligands against DPP-IV receptor were constructed using MTiOpenScreen virtual screening server. Pharmacophore model was built based on identified 38 DPP-IV test ligands by using the web-based PharmaGist program which encompasses hydrogen-bond acceptors, hydrophobic groups, spatial features, and aromatic rings. The pharmacophore model having highest scores was selected to screen active DPP-IV ligands. Highest scoring model was used as a query in ZincPharmer screening. All identified ligands were filtered, based on the Lipinski's ruleof- five and were subjected to docking studies. In the process of docking analyses, we considered different bonding modes of one ligand with multiple active cavities of DPP-IV with the help of AutoDock 4.0. The docking analyses indicate that the bioactive constituents, namely, beta-stigmasterol, barbamide, docosahexaenoic acid, arachidonic acid, and harman showed the best binding energies on DPP-IV receptor and hydrogen bonding with ASP545, GLY741, TYR754, TYR666, ARG125, TYR547, SER630, and LYS554 residues. This study concludes that docosahexaenoic acid, arachidonic acid, beta-stigmasterol, barbamide, harman, ZINC58564986, ZINC56907325, ZINC69432950, ZINC69431828, ZINC73533041, ZINC84287073, ZINC69849395, and ZINC10508406 act as possible DPP-IV inhibitors.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey, Ankara, TurkeyTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TUBITAK -2216, 112Y029]en_US
dc.description.sponsorshipThe authors are grateful to The Scientific and Technological Research Council of Turkey (TUBITAK -2216 and Project# 112Y029), Ankara, Turkey for the financial support during the study period.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1111/pre.12141
dc.identifier.endpage299en_US
dc.identifier.issn1322-0829
dc.identifier.issn1440-1835
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-84984904239
dc.identifier.scopusqualityQ2
dc.identifier.startpage291en_US
dc.identifier.urihttps://doi.org/10.1111/pre.12141
dc.identifier.urihttps://hdl.handle.net/20.500.12587/6434
dc.identifier.volume64en_US
dc.identifier.wosWOS:000388304700010
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWileyen_US
dc.relation.ispartofPhycological Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectbinding energyen_US
dc.subjectDPP-IVen_US
dc.subjectmicroalgaeen_US
dc.subjectPharmaGisten_US
dc.subjectbeta-stigmasterolen_US
dc.titleComputational screening of dipeptidyl peptidase IV inhibitors from micoroalgal metabolites by pharmacophore modeling and molecular dockingen_US
dc.typeArticle

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