2D and 3D molecular modelling of benzimidazole derivatives as dipeptidyl peptidase III inhibitors (CROSBI ID 614602)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Rastija, Vesna ; Agić, Dejan ; Tomić, Sanja ; Nikolić ; Sonja
engleski
2D and 3D molecular modelling of benzimidazole derivatives as dipeptidyl peptidase III inhibitors
A molecular modelling study was performed on a series of benzimidazo-based inhibitors of human dipeptidyl peptidase III (DPP III). DPP III is a zinc-dependent aminopeptidase with indicated role in pathophysiological processes, such as: pain, ovarian carcinoma, oxidative stress, inflammation and cataractogenesis [1]. Previous research has shown that cyclobutane derivatives containing amidinosubstituted benzimidazole moieties areimportant for the inhibitory activity of human DPP III [2]. Since benzimidazole derivates have shown wide variations in their structures, this study was aimed to elucidate the structural features of benzimidazole derivatives required for antagonism of dipeptiyl peptidase III inhibitors using Quantitative Structure- Activity Relationship (QSAR) analysis. QSAR is a cheminformatic technique for establishing the quantitative relationship between biological activity and descriptors representing physicochemical properties of the compounds in a series using statistical methods. "Two- dimensional" (2D), "three-dimensional" (3D) molecular descriptors, quantum chemical descriptors, and physicochemical parameters, derived from optimised threedimensional structure, have been calculated usingthe Dragon program and HyperChem 8.0. Multiple regression analysis was performed using STATISTICA 7.0. Selection of predictor variables for multiple regression was performed by best-subset method. QSAR is aimed to elucidate the structural features of benzimidazole derivatives required for antagonism of dipeptidyl peptidase III inhibitors. In order to understand the mechanism of the most potent inhibitor binding into the active site of human DPP III we performed docking by AutoDock4 program and molecular dynamicsimulation with the AMBER10 package. The presented study can guide the rational synthesis of novel inhibitors with increased affinity and efficacy.
molecular modelling ; benzimidazole derivatives ; DPP III ; inhibitors
Rad je napisan u sklopu projekta Sveučilišta J.J. Strossmayera u Osijeku, 2013-2014, pod naslovom: Molekulsko modeliranje inhibicije dipeptidil- peptidaze III benzimidazolima
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Podaci o prilogu
109-109.
2014.
objavljeno
Podaci o matičnoj publikaciji
XV. Ružičkini dani “Danas znanost – sutra industrija” 11. i 12. rujna 2014. Vukovar, Hrvatska knjiga sažetaka
Drago Šubarić
Osijek: Prehrambeno tehnološki fakultet Sveučilišta Josipa Jurja Strossmayera u Osijeku
Podaci o skupu
International Scientific and Professional Conference 15th Ružička days “TODAY SCIENCE – TOMMOROW INDUSTRY”
poster
11.09.2014-12.09.2014
Vukovar, Hrvatska