Binding affinities of sanggenon derivatives as PTP1B inhibitors; using molecular dynamics and free energy calculations
dc.authorid | 0000-0001-6836-7667 | en_US |
dc.contributor.author | Kocakaya, Şafak Özhan | |
dc.date.accessioned | 2024-03-18T08:13:06Z | |
dc.date.available | 2024-03-18T08:13:06Z | |
dc.date.issued | 2023 | en_US |
dc.department | Dicle Üniversitesi, Fen Fakültesi, Kimya Bölümü | en_US |
dc.description.abstract | Recently, 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.citation | Kocakaya, 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.doi | 10.32737/0005-2531-2023-4-71-83 | |
dc.identifier.endpage | 83 | en_US |
dc.identifier.issn | 0005-2531 | |
dc.identifier.issue | 4 | en_US |
dc.identifier.scopus | 2-s2.0-85176912844 | |
dc.identifier.scopusquality | Q4 | |
dc.identifier.startpage | 71 | en_US |
dc.identifier.uri | https://akj.az/uploads/documents/SOzhanK.pdf | |
dc.identifier.uri | https://hdl.handle.net/11468/13601 | |
dc.identifier.volume | 2023 | en_US |
dc.indekslendigikaynak | Scopus | |
dc.institutionauthor | Kocakaya, Şafak Özhan | |
dc.language.iso | en | en_US |
dc.publisher | Azerbaijan National Academy of Sciences | en_US |
dc.relation.ispartof | Azerbaijan Chemical Journal | |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | MM-PBSA analysis | en_US |
dc.subject | Molecular docking Binding energy analysis | en_US |
dc.subject | Molecular dynamics simulation | en_US |
dc.subject | PTP1B inhibitors | en_US |
dc.subject | Sanggenon | en_US |
dc.title | Binding affinities of sanggenon derivatives as PTP1B inhibitors; using molecular dynamics and free energy calculations | en_US |
dc.title | Binding affinities of sanggenon derivatives as PTP1B inhibitors; using molecular dynamics and free energy calculations | |
dc.type | Article | en_US |
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