In-silico pharmacokinetic and affinity studies of piperazine/morpholine substituted quinolines in complex with GAK as promising anti-HCV agent

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dc.authoridAhmet Cenk Andaç / 0000-0002-4545-3500en_US
dc.authorscopusidAhmet Cenk Andaç / 20336962400
dc.authorwosidAhmet Cenk Andaç / AAW-5539-2020
dc.contributor.authorAndaç, Ahmet Cenk
dc.contributor.authorÇakmak, Osman
dc.contributor.authorÖkten, Salih
dc.contributor.authorÇağlar-Andaç, Sena
dc.contributor.authorIşıldak, İbrahim
dc.date.accessioned2021-12-27T06:12:36Z
dc.date.available2021-12-27T06:12:36Z
dc.date.issued2021en_US
dc.departmentİstinye Üniversitesi, Eczacılık Fakültesi, Eczacılık Meslek Bilimleri Bölümüen_US
dc.description.abstractPiperazine/morpholine derivatives of quinoline substituted at positions C-3, C-6 and C-8 has been previously prepared by SNAr reactions of 3,6,8-tribromoquinoline (1) under microwave or conventional heating reaction conditions. In this study, we evaluated binding interactions between the piperazine/morpholine substituted quinolines and its highly-likely receptor, Cyclin G associated kinase (GAK) involved in hepatitis C virus (HCV) entry into host cells, via docking, molecular dynamics (MD), thermodynamic and pharmacokinetics computations in order to select a possible lead compound, which may be used for lead-optimization in our future studies to develop novel drug candidates against HCV infections. 372 nsec MD simulations followed by MM-PBSA thermodynamic computations revealed that compound 23 (K-d= 0.08nM) possesses the greatest potential to inhibit GAK. Pharmacokinetics computations suggest that compound 23 is a drug-like molecule as it conforms to the Lipinski filter. We determined that compound 23 could be a lead-like molecule for peripheric and cerebral HCV infections.en_US
dc.identifier.citationAndac, C. A., Cakmak, O., Okten, S., Caglar-Andac, S., & Isildak, I. (2021). In-silico Pharmacokinetic and Affinity Studies of Piperazine/Morpholine Substituted Quinolines in complex with GAK as promising anti-HCV agent. Journal of Computational Biophysics and Chemistry.en_US
dc.identifier.doi10.1142/S273741652150054Xen_US
dc.identifier.endpage879en_US
dc.identifier.issn2737-4165en_US
dc.identifier.issn2737-4173en_US
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-85121911896en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage869en_US
dc.identifier.urihttps://doi.org/10.1142/S273741652150054X
dc.identifier.urihttps://hdl.handle.net/20.500.12713/2345
dc.identifier.volume20en_US
dc.identifier.wosWOS:000730603300008en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorAndaç, Ahmet Cenk
dc.language.isoenen_US
dc.publisherWORLD SCIENTIFIC PUBL CO PTE LTDen_US
dc.relation.ispartofJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPiperazine/Morpholine Substituted Quinolineen_US
dc.subjectCyclin G Associated Kinaseen_US
dc.subjectHepatitis C Virusen_US
dc.subjectMolecular Dynamicsen_US
dc.subjectPharmacokineticen_US
dc.subjectMM-PBSAen_US
dc.titleIn-silico pharmacokinetic and affinity studies of piperazine/morpholine substituted quinolines in complex with GAK as promising anti-HCV agenten_US
dc.typeArticleen_US

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