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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
Synthesis, QSAR, and molecular dynamics simulation of amidino-substituted benzimidazoles as dipeptidyl peptidase III inhibitors // Acta chimica Slovenica, 62 (2015), 4; 867-878 doi:10.17344/acsi.2015.1605 (međunarodna recenzija, članak, znanstveni)


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

Autori
Rastija, Vesna ; Agić, Dejan ; Tomić, Sanja ; Nikolić, Sonja ; Hranjec, Marijana ; Karminski- Zamola, Grace ; Abramić, Marija

Izvornik
Acta chimica Slovenica (1318-0207) 62 (2015), 4; 867-878

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Molecular modeling ; dipeptidyl peptidase III ; benzimidazole derivatives

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija, Farmacija



POVEZANOST RADA


Projekt / tema
098-1191344-2860 - Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritama (Sanja Tomić, )
098-1191344-2938 - Molekularna enzimologija i proteinske interakcije hidrolaza (Marija Abramić, )
125-0982464-1356 - Novi heterocikli kao antitumorski i antivirusni ("pametni") lijekovi (Marijana Hranjec, )

Ustanove
Fakultet agrobiotehničkih znanosti Osijek,
Institut "Ruđer Bošković", Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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