2-Phenylethyne-1-Sulfonamide Derivatives as New Drugs Candidates for Heat Shock Protein 70 and Doublecortin-like Kinase

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dc.contributor.authorErgul, Mustafa
dc.contributor.authorSayin, Koray
dc.contributor.authorAtaseven, Hilmi
dc.date.accessioned2024-10-26T17:52:56Z
dc.date.available2024-10-26T17:52:56Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractUnder physiological conditions HSP70 plays crucial roles in protein homeostasis. This protein is overexpressed in many types of cancer cells and increased levels of HSP70 is closely associated with tumorigenesis and poor clinical outcomes. The present study was designed to evaluate in silico assessment of newly designed 30 different 2-Phenylethyne-1-Sulfonamide derivatives potential heat shock protein 70 inhibitors. The mentioned structures were optimized at B3LYP/6-31+G(d, p) level in water and active sites of them are determined. Then, molecular docking calculations were done between the related structures and 4PO2 and 5JZN. It is found that compound (5), (12) and (20) were found as the better ones than those of compound (1) and (2). Drug likeness studies were performed via pharmacological ADME (absorption, distribution, metabolism, and excretion) properties estimation and the drug properties of (5) and (12) were found as the better than those of compound (1), (2) and (20). © 2021. All Rights Reserved.
dc.description.sponsorshipHigh Performance and Grid Computing Center; Scientific Research Project Fund of Sivas Cumhuriyet University, (RGD-020); TUBITAK ULAKBIM
dc.identifier.doi10.33435/TCANDTC.814554
dc.identifier.endpage12
dc.identifier.issn2587-1722
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85108817613
dc.identifier.scopusqualityQ3
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.33435/TCANDTC.814554
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26588
dc.identifier.volume5
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherDergiPark
dc.relation.ispartofTurkish Computational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectADME Analyses; Drug Design; HSP70 Inhibitors; Molecular Docking; Molecular Dynamics
dc.title2-Phenylethyne-1-Sulfonamide Derivatives as New Drugs Candidates for Heat Shock Protein 70 and Doublecortin-like Kinase
dc.typeArticle

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