INVESTIGATING THE STRUCTURAL AND IN-SILICO BIOACTIVE PROPERTIES OF A NEWLY SYNTHESIZED SCHIFF BASE COMPOUND THROUGH EXPERIMENTAL AND COMPUTATIONAL APPROACHES

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorYildirim, M. H.
dc.contributor.authorYildirim, A. O.
dc.contributor.authorKaya, P.
dc.contributor.authorKastas, C. A.
dc.date.accessioned2025-03-23T19:31:42Z
dc.date.available2025-03-23T19:31:42Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractA new Schiff base compound, (E)-2-[(2-bromophenylimino)methyl]-4,6-dichloro-3-methoxyphenol, was obtained from the condensation reaction of 3,5-dichloro-2-hydroxy-6-methoxybenzaldehyde and 2-bromoaniline in ethanol. Single-crystal XRD studies revealed that the planarity in 3D molecular structure with 5.2 degrees between the two aromatic rings and the crystal packing pattern which is formed by weak intermolecular C-H center dot center dot center dot O hydrogen bonds and pi center dot center dot center dot pi interactions. Geometry optimizations with Gaussian and Slater-type basis sets revealed the molecule ' s planarity to be significantly distorted at 40.2 degrees. Fingerprint plots and energy frameworks were generated using the Hirshfeld surface analysis approach to better comprehend crystal packing and show the quantity of intermolecular interaction energies. To confirm the suitability of the chosen computational methods, root mean square errors in bond lengths and angles were calculated for the two calculated structures and the experimental structure. Intramolecular charge transfer effects on the molecule have been investigated with the scan and NBO calculations using Gaussian-type basis sets, which were time-saving basis sets in the geometry optimizations. Using experimental FTIR/UV spectra and calculated ones, molecular electronic configuration outlined in solid-state and solvent media. Molecular docking studies were carried out to examine the compound ' s potential inhibitory activities against hMAOB protein, and binding energy was found as -8.84 kcal/mol.
dc.identifier.doi10.1134/S0022476623110215
dc.identifier.endpage2269
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue11
dc.identifier.scopus2-s2.0-85178229365
dc.identifier.scopusqualityQ3
dc.identifier.startpage2255
dc.identifier.urihttps://doi.org/10.1134/S0022476623110215
dc.identifier.urihttps://hdl.handle.net/11486/5343
dc.identifier.volume64
dc.identifier.wosWOS:001110710500014
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofJournal of Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff Bases
dc.subjectsingle crystal
dc.subjectSTO
dc.subjectHirshfeld
dc.subjectmolecular docking
dc.titleINVESTIGATING THE STRUCTURAL AND IN-SILICO BIOACTIVE PROPERTIES OF A NEWLY SYNTHESIZED SCHIFF BASE COMPOUND THROUGH EXPERIMENTAL AND COMPUTATIONAL APPROACHES
dc.typeArticle

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