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Chemical Synthesis, X-Ray Crystallography, Hirshfeld Surface Analysis, and Molecular Docking Studies of (E)-2 Schiff Base

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dc.authorscopusid8368529200
dc.authorscopusid57375571600
dc.authorscopusid57211033018
dc.authorscopusid8338164600
dc.authorscopusid57201620841
dc.authorscopusid57212405045
dc.authorscopusid57212405045
dc.authorwosidHemamalini, Madhukar/Aau-2067-2020
dc.authorwosidDege, Necmi/B-2545-2016
dc.authorwosidVenkatachalam, Rajakannan/G-3684-2017
dc.contributor.authorHemamalini, Madhukar
dc.contributor.authorKestek, Irem
dc.contributor.authorCinar, Emine Berrin
dc.contributor.authorAgar, Aysen Alaman
dc.contributor.authorDege, Necmi
dc.contributor.authorJosekavitha, Savaridasan
dc.contributor.authorRajakannan, Venkatachalam
dc.contributor.authorIDRajakannan, Venkatachalam/0000-0002-4129-9227
dc.date.accessioned2025-12-11T01:08:20Z
dc.date.issued2021
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Hemamalini, Madhukar; Josekavitha, Savaridasan] Mother Teresa Womens Univ, Dept Chem, Kodaikanal, Tamil Nadu, India; [Kestek, Irem; Agar, Aysen Alaman] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Chem, TR-55139 Kurupelit, Samsun, Turkey; [Cinar, Emine Berrin; Dege, Necmi] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey; [Rajakannan, Venkatachalam] Univ Madras, Ctr Adv Study Crystallog & Biophys, Guindy Campus, Chennai, Tamil Nadu, Indiaen_US
dc.descriptionRajakannan, Venkatachalam/0000-0002-4129-9227;en_US
dc.description.abstractThe title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle between the two-phenyl ring system is 35.8(3)degrees. The molecule adopts an E configuration about the central C=N double bond. Intramolecular O-H...N hydrogen bonding generates an S(6) ring motif. The intermolecular interactions of the crystal structure were analysed using the Hirshfeld surface and fingerprint analysis. The molecular binding site is in front of the active site of protein and the co1010pound shows good binding energy of -34.76904 (kJ mol(-1)) in this region and its the best pose among all poses. The interaction analysis shows the compound hydrogen bonding with GLU 119 and THR 199.en_US
dc.description.sponsorshipOndokuz Mayis University [PYO.FEN.1904.19.014]en_US
dc.description.sponsorshipWe are grateful to Ondokuz Mayis University (Project number: PYO.FEN.1904.19.014) for the financial support of this research.en_US
dc.description.woscitationindexScience Citation Index Expanded
dc.identifier.doi10.1134/S1063774521060158
dc.identifier.endpage1030en_US
dc.identifier.issn1063-7745
dc.identifier.issn1562-689X
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85121388038
dc.identifier.scopusqualityQ4
dc.identifier.startpage1023en_US
dc.identifier.urihttps://doi.org/10.1134/S1063774521060158
dc.identifier.urihttps://hdl.handle.net/20.500.12712/41544
dc.identifier.volume66en_US
dc.identifier.wosWOS:000729237600022
dc.identifier.wosqualityQ4
dc.language.isoenen_US
dc.publisherPleiades Publishing Incen_US
dc.relation.ispartofCrystallography Reportsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.titleChemical Synthesis, X-Ray Crystallography, Hirshfeld Surface Analysis, and Molecular Docking Studies of (E)-2 Schiff Baseen_US
dc.typeArticleen_US
dspace.entity.typePublication

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