Binding affinities of sanggenon derivatives as PTP1B inhibitors; using molecular dynamics and free energy calculations

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dc.authorid0000-0001-6836-7667en_US
dc.contributor.authorKocakaya, Şafak Özhan
dc.date.accessioned2024-03-18T08:13:06Z
dc.date.available2024-03-18T08:13:06Z
dc.date.issued2023en_US
dc.departmentDicle Üniversitesi, Fen Fakültesi, Kimya Bölümüen_US
dc.description.abstractRecently, protein tyrosine phosphatase 1B (PTP1B) inhibitors have become the frontier as possible target-ing for anti-cancer and antidiabetic drugs. The contemporary observe represents a pc assisted version to in-vestigate the importance of precise residues within the binding web site of PTP1B with numerous Sang-genon derivatives remoted from nature. Molecular dynamics (MD) simulations were performed to estimate the dynamics of the complexes, and absolute binding unfastened energies have been calculated with exclu-sive additives, and carried out through the usage of the Molecular Mechanics-Poisson-Boltzmann floor re-gion (MM-PB/SA) and Generalized Born surface vicinity (MM-GB/SA) strategies. The effects show that the expected free energies of the complexes are normally constant with the available experimental statis-tics. MM/GBSA free energy decomposition analysis shows that the residues Asp29, Arg24, Met258, and, Arg254 in the second active site in PTP1B are crucial for the excessive selectivity of the inhibitors.en_US
dc.identifier.citationKocakaya, Ş. Ö. (2023). Binding affinities of sanggenon derivatives as PTP1B inhibitors; using molecular dynamics and free energy calculations. Azerbaijan Chemical Journal, 2023(4), 71-83.en_US
dc.identifier.doi10.32737/0005-2531-2023-4-71-83
dc.identifier.endpage83en_US
dc.identifier.issn0005-2531
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85176912844
dc.identifier.scopusqualityQ4
dc.identifier.startpage71en_US
dc.identifier.urihttps://akj.az/uploads/documents/SOzhanK.pdf
dc.identifier.urihttps://hdl.handle.net/11468/13601
dc.identifier.volume2023en_US
dc.indekslendigikaynakScopus
dc.institutionauthorKocakaya, Şafak Özhan
dc.language.isoenen_US
dc.publisherAzerbaijan National Academy of Sciencesen_US
dc.relation.ispartofAzerbaijan Chemical Journal
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMM-PBSA analysisen_US
dc.subjectMolecular docking Binding energy analysisen_US
dc.subjectMolecular dynamics simulationen_US
dc.subjectPTP1B inhibitorsen_US
dc.subjectSanggenonen_US
dc.titleBinding affinities of sanggenon derivatives as PTP1B inhibitors; using molecular dynamics and free energy calculationsen_US
dc.titleBinding affinities of sanggenon derivatives as PTP1B inhibitors; using molecular dynamics and free energy calculations
dc.typeArticleen_US

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