Gelişmiş Arama

Basit öğe kaydını göster

dc.contributor.authorKarayel, Arzu
dc.date.accessioned2021-11-01T15:05:27Z
dc.date.available2021-11-01T15:05:27Z
dc.date.issued2021
dc.identifier.issn1040-0400
dc.identifier.issn1572-9001
dc.identifier.urihttps://doi.org/10.1007/s11224-021-01760-8
dc.identifier.urihttps://hdl.handle.net/11491/7281
dc.description.abstractA detailed study of the tautomeric properties, the conformations, and the mechanism behind the anti-cancer properties of 5-{[2-(4-methoxyphenyl)-1H-benzimidazol-1-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (1), 2-(4-chlorophenyl) (2), 2-phenyl (3), 2-(3,4-dibenzyloxyphenyl) (4), and 2-(4-methoxyphenyl); 4-[2-(piperidin-1-yl)ethyl] (5) has been conducted using density functional theory and molecular docking. The most stable states of all the structures are shown to be in the thione form. The scans of the compounds point out two conformers at PES, one of two conformers for molecule 1 corresponds to X-ray geometry, being the lowest energy state. Current molecules (1, 2, 3, and 5) have one inter-molecular hydrogen bond between NH atom of triazole ring and =O atom in residue ARG817 of the EGFR binding pocket, while compound 4 has different type inter-molecular hydrogen bond which is between N atom in benzimidazole ring and H atom of NH3 in residue LYS721. Off all hydrogen bonds, that of 5 is the strongest one with 2.26 angstrom. Compound 4 has shown the best binding affinity with -10.0 kcal/mol. This compound is the most active compound regarding to the potential anti-cancer activity.en_US
dc.description.sponsorshipHitit UniversityScientific Research Unit (BAP) [FEF19004.17.001]en_US
dc.description.sponsorshipThe author acknowledges Hitit UniversityScientific Research Unit (BAP) with project number FEF19004.17.001. I thank to Prof. Dr. Gulgun Ayhan Kilcigil and Dr. Ismail Celik for the synthesis of compounds and their valuable supports. I also thank to Assoc. Prof. Dr. Sevil Ozkinali for the useful comments. The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.language.isoengen_US
dc.publisherSpringer/Plenum Publishersen_US
dc.relation.ispartofStructural Chemistryen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBenzimidazole bearing 1en_US
dc.subject2en_US
dc.subject4-triazoleen_US
dc.subjectThione-thiol tautomerismen_US
dc.subjectEGFRen_US
dc.subjectDFTen_US
dc.subjectMolecular dockingen_US
dc.subjectConformational analysisen_US
dc.titleMolecular stabilities, conformational analyses and molecular docking studies of benzimidazole derivatives bearing 1,2,4-triazole as EGFR inhibitorsen_US
dc.typearticleen_US
dc.department[Belirlenecek]en_US
dc.authoridKARAYEL, ARZU / 0000-0002-3369-8690
dc.identifier.volume32en_US
dc.identifier.issue3en_US
dc.identifier.startpage1247en_US
dc.identifier.endpage1259en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.department-temp[Karayel, Arzu] Univ Hitit, Fac Arts & Sci, Dept Phys, TR-19030 Corum, Turkeyen_US
dc.contributor.institutionauthor[Belirlenecek]
dc.identifier.doi10.1007/s11224-021-01760-8
dc.description.wospublicationidWOS:000627656800001en_US
dc.description.scopuspublicationid2-s2.0-85102525079en_US


Bu öğenin dosyaları:

DosyalarBoyutBiçimGöster

Bu öğe ile ilişkili dosya yok.

Bu öğe aşağıdaki koleksiyon(lar)da görünmektedir.

Basit öğe kaydını göster