Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking

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dc.contributor.authorIssaoui, N
dc.contributor.authorGhalla, H
dc.contributor.authorBardak, F
dc.contributor.authorKarabacak, M
dc.contributor.authorDlala, NA
dc.contributor.authorFlakus, HT
dc.contributor.authorOujia, B
dc.date.accessioned2024-07-18T12:05:29Z
dc.date.available2024-07-18T12:05:29Z
dc.description.abstractIn this work, the molecular structures and vibrational spectral analyses of 3-(2-Theinyl)acrylic acid (3-2TAA) monomer and dimer structures have been reported by using density functional theory calculations at B3LYP/6-311++G(d,p) level of theory. The complete assignments of the fundamental vibrational modes were obtained using potential energy distribution. Intermolecular interactions were analyzed by orbital NBO and topological AIM approaches. The electronic properties have been carried out using TD-DFT approach. Great agreements between experimental and theoretical values were achieved throughout the analysis of structural parameters and spectroscopic features. Inhibitor characteristics on human monoamine oxidase B (MAOB) enzyme of two determined stable conformers of 3-2TAA (beta and gamma) along with four selective inhibitors, namely safinamide, a coumarin analogue, farnesol, and phenyethylhydrazine were investigated via molecular docking. Moreover, molecular electrostatic potential (MEP) and temperature dependency of thermodynamic functions have been reported. (C) 2016 Elsevier B.V. All rights reserved.
dc.identifier.issn0022-2860
dc.identifier.other1872-8014
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/9782
dc.language.isoEnglish
dc.publisherELSEVIER
dc.subjectMONOAMINE-OXIDASE-B
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectCRYSTAL-STRUCTURES
dc.subjectALPHA-TERTHIENYL
dc.subjectNMR
dc.subjectIR
dc.subjectTOPOCHEMISTRY
dc.subjectSAFINAMIDE
dc.subjectSPECTRA
dc.subjectANALOGS
dc.titleCombined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking
dc.typeArticle

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