The molecular modeling of novel inhibitors of protein tyrosine phosphatase 1B based on catechol by MD and MM-GB (PB)/SA calculations

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dc.contributor.authorKocakaya, Şafak Özhan
dc.date.accessioned2023-10-26T12:16:24Z
dc.date.available2023-10-26T12:16:24Z
dc.date.issued2014en_US
dc.departmentDicle Üniversitesi, Fen Fakültesi, Kimya Bölümüen_US
dc.description.abstractBinding modes of a series of catechol derivatives such as protein tyrosine phosphatase 1B (PTP1B) inhibitors were identified by molecular modeling techniques. Docking, molecular dynamics simulations and free energy calculations were employed to determine the modes of these new inhibitors. Binding free energies were calculated by involving different energy components using the Molecular Mechanics-Poisson-Boltzmann Surface Area and Generalized Born Surface Area methods. Relatively larger binding energies were obtained for the catechol derivatives compared to one of the PTP1B inhibitors already in use. The Molecular Mechanics/ Generalized Born Surface Area (MM/GBSA) free energy decomposition analysis indicated that the hydroxyl functional groups and biphenyl ring system had favorable interactions with Met258, Tyr46, Gln262 and Phe182 residues of PTP1B. The results of hydrogen bound analysis indicated that catechol derivatives, in addition to hydrogen bonding interactions, Val49, Ile219, Gln266, Asp181 and amino acid residues of PTP1B are responsible for governing the inhibitor potency of the compounds. The information generated from the present study should be useful for the design of more potent PTP1B inhibitors as anti-diabetic agents.en_US
dc.identifier.citationKocakaya, Ş. Ö. (2014). The molecular modeling of novel inhibitors of protein tyrosine phosphatase 1B based on catechol by MD and MM-GB (PB)/SA calculations. Bulletin of the Korean Chemical Society, 35(6), 1769-1776.en_US
dc.identifier.doi10.5012/bkcs.2014.35.6.1769
dc.identifier.endpage1776en_US
dc.identifier.issn0253-2964
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-84902658243
dc.identifier.scopusqualityQ2
dc.identifier.startpage1769en_US
dc.identifier.urihttp://koreascience.or.kr/article/JAKO201417638006976.page
dc.identifier.urihttps://hdl.handle.net/11468/12959
dc.identifier.volume35en_US
dc.identifier.wosWOS:000338403100032
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorKocakaya, Şafak Özhan
dc.language.isoenen_US
dc.publisherKorean Chemical Societyen_US
dc.relation.ispartofBulletin of the Korean Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectBinding free energyen_US
dc.subjectCatecholen_US
dc.subjectMM/GBSAen_US
dc.subjectMM/PBSAen_US
dc.subjectPTP1B inhibitorsen_US
dc.titleThe molecular modeling of novel inhibitors of protein tyrosine phosphatase 1B based on catechol by MD and MM-GB (PB)/SA calculationsen_US
dc.titleThe molecular modeling of novel inhibitors of protein tyrosine phosphatase 1B based on catechol by MD and MM-GB (PB)/SA calculations
dc.typeArticleen_US

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