dc.contributor.author | Otsuka, Masami | |
dc.contributor.author | Ayan, Esra | |
dc.contributor.author | DeMirci, Hasan | |
dc.contributor.author | Tateishi, Hiroshi | |
dc.contributor.author | Fujita, Mikako | |
dc.contributor.author | TUYUN, Amaç Fatih | |
dc.contributor.author | Ciftci, Halilibrahim | |
dc.contributor.author | Sever, Belgin | |
dc.contributor.author | Can, Mustafa | |
dc.date.accessioned | 2023-02-21T09:26:53Z | |
dc.date.available | 2023-02-21T09:26:53Z | |
dc.date.issued | 2022 | |
dc.identifier.citation | Ciftci H., Sever B., Ayan E., Can M., DeMirci H., Otsuka M., TUYUN A. F., Tateishi H., Fujita M., "Identification of New L-Heptanoylphosphatidyl Inositol Pentakisphosphate Derivatives Targeting the Interaction with HIV-1 Gag by Molecular Modelling Studies", PHARMACEUTICALS, cilt.15, sa.10, 2022 | |
dc.identifier.issn | 1424-8247 | |
dc.identifier.other | vv_1032021 | |
dc.identifier.other | av_2e2aabed-ed3f-461c-a232-f291b2a36c52 | |
dc.identifier.uri | http://hdl.handle.net/20.500.12627/187488 | |
dc.identifier.uri | https://doi.org/10.3390/ph15101255 | |
dc.description.abstract | The HIV-1 Gag protein binds to the host cell membrane and assembles into immature particles. Then, in the course of immature virion budding, activated protease cleaves Gag into its main components: MA, CA, NC, and p6 proteins. The highly basic residues of MA predominantly interact with the acidic head of phosphatidyl-inositol-4,5-bisphosphate (PI(4,5)P2) inserted into the membrane. Our research group developed L-Heptanoylphosphatidyl Inositol Pentakisphosphate (L-HIPPO) and previously confirmed that this compound bound to the MA more strongly than PI(4,5)P2 and inositol hexakisphosphate (IP6) did. Therefore, herein we rationally designed eight new L-HIPPO derivatives based on the fact that the most changeable parts of L-HIPPO were two acyl chains. After that, we employed molecular docking for eight compounds via Maestro software using high-resolution crystal structures of MA in complex with IP6 (PDB IDs: 7E1I, 7E1J, and 7E1K), which were recently elucidated by our research group. The most promising docking scores were obtained with benzene-inserted compounds. Thus, we generated a library containing 213 new aromatic group-inserted L-HIPPO derivatives and performed the same molecular docking procedure. According to the results, we determined the nine new L-HIPPO derivatives most effectively binding to the MA with the most favorable scoring functions and pharmacokinetic properties for further exploration. | |
dc.language.iso | eng | |
dc.subject | Eczacılık | |
dc.subject | Temel Eczacılık Bilimleri | |
dc.subject | Yaşam Bilimleri | |
dc.subject | Biyokimya | |
dc.subject | Sağlık Bilimleri | |
dc.subject | Temel Bilimler | |
dc.subject | Farmakoloji | |
dc.subject | Farmakoloji, Toksikoloji ve Eczacılık (çeşitli) | |
dc.subject | Genel Farmakoloji, Toksikoloji ve Eczacılık | |
dc.subject | Farmakoloji (tıbbi) | |
dc.subject | İlaç Rehberleri | |
dc.subject | Kimya (çeşitli) | |
dc.subject | FARMAKOLOJİ VE ECZACILIK | |
dc.subject | Fizik Bilimleri | |
dc.subject | Genel Kimya | |
dc.subject | Farmakoloji ve Toksikoloji | |
dc.subject | Yaşam Bilimleri (LIFE) | |
dc.subject | Temel Bilimler (SCI) | |
dc.subject | Kimya | |
dc.subject | KİMYA, TIBBİ | |
dc.title | Identification of New L-Heptanoylphosphatidyl Inositol Pentakisphosphate Derivatives Targeting the Interaction with HIV-1 Gag by Molecular Modelling Studies | |
dc.type | Makale | |
dc.relation.journal | PHARMACEUTICALS | |
dc.contributor.department | İstanbul Üniversitesi , Fen Fakültesi , Kimya Bölümü | |
dc.identifier.volume | 15 | |
dc.identifier.issue | 10 | |
dc.contributor.firstauthorID | 4073304 | |