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Synthesis, QSAR, and molecular dynamics simulation of amidino-substituted benzimidazoles as dipeptidyl peptidase III inhibitors

Rastija, Vesna; Agić, Dejan; Tomić, Sanja; Nikolić, Sonja; Hranjec, Marijana; Karminski-Zamola, Grace; Abramić, Marija (2015) Synthesis, QSAR, and molecular dynamics simulation of amidino-substituted benzimidazoles as dipeptidyl peptidase III inhibitors. Acta Chimica Slovenica, 62 (4). pp. 867-878. ISSN 1318-0207

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A molecular modeling study has been performed on a series of 16 benzimidazole-based inhibitors of human dipeptidyl peptidase III (DPP III). Eight of these were novel compounds synthesized in excellent yields using green chemistry approach. This study aims at elucidating the structural features of benzimidazole derivatives required for the antagonism of human DPP III activity using Quantitative Structure-Activity Relationship (QSAR) analysis, and at understanding the mechanism of one of the most potent inhibitor bindings into the active site of this enzyme, namely by molecular dynamics (MD) simulations. The best model obtained includes S3K and RDF045m descriptors, which have explained 89.4 % of inhibitory activity. The depicted moiety for the strong inhibition activity matches the structure of the most potent compound. MD simulation has revealed the importance of imidazolinyl and phenyl groups in the mechanism of binding into the active site of human DPP III.

Item Type: Article
Uncontrolled Keywords: molecular modeling; dipeptidyl peptidase III; benzimidazole derivatives
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Organic Chemistry and Biochemistry
Project titleProject leaderProject codeProject type
Molekularna enzimologija i proteinske interakcije hidrolazaMarija Abramić098-1191344-2938MZOS
Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritamaSanja Tomić098-1191344-2860MZOS
Novi heterocikli kao antitumorski i antivirusni (pametni) lijekoviMarijana Hranjec125-0982464-1356MZOS
Depositing User: Sanja Tomić
Date Deposited: 14 Jul 2016 15:45
DOI: 10.17344/acsi.2015.1605

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