Synthesis, crystal structure, DFT, ?-glucosidase and ?-amylase inhibition and molecular docking studies of (E)- N?-(4-chlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide

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dc.authoridAlharthi, Abdulrahman I./0000-0003-3772-6342
dc.contributor.authorKarrouchi, Khalid
dc.contributor.authorFettach, Saad
dc.contributor.authorAnouar, El Hassane
dc.contributor.authorTuzun, Burak
dc.contributor.authorRadi, Smaail
dc.contributor.authorAlharthi, Abdulrahman I.
dc.contributor.authorGhabbour, Hazem A.
dc.date.accessioned2024-10-26T18:11:29Z
dc.date.available2024-10-26T18:11:29Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn this work, a novel crystal i.e. (E)-N'-(4-chlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide has been synthesized and characterized using various spectroscopic techniques. The (E)-configuration of the azomethine (N=CH) was confirmed by single crystal X-ray analysis. The molecule crystallizes in the monoclinic space group, P21/c, a = 15.629(9) angstrom, b = 7.152(4) angstrom, c = 14.707(9) angstrom, beta = 111.061(15)degrees, V = 1534.1(6) angstrom(3) and Z = 4. In addition, the elucidated molecular structure was confirmed by comparing the predicted Z-matrix geometries and spectroscopic data with the experimental ones. DFT calculations have been carried out in gas and IEFPCM solvent at the B3LYP/6-31+G(d,p). The in vitro anti-diabetic potential of the title compound was evaluated against alpha-glucosidase and alpha-amylase enzymes. Molecular docking studies showed that the various interactions tightly anchored the title compound to the active site, which makes it a more potent alpha-glucosidase inhibitor compared to well-known Acarbose. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipPPR2-MESRSFC-CNRST-P10 project (Morocco); King Khalid University [R.G.P. 2/26/42]; bilateral WBI-Morocco grant (COP 22 Program 2018-2022); Fonds De La Recherche Scientifique-FNRS [CDR 33694457, PDR T.0095.21]; UM5R
dc.description.sponsorshipThis work was also supported by PPR2-MESRSFC-CNRST-P10 project (Morocco) as well as the UM5R.The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Research Group Project under grant number (R.G.P. 2/26/42). We also thank the bilateral WBI-Morocco grant (COP 22 Program 2018-2022) and the Fonds De La Recherche Scientifique-FNRS (CDR 33694457, PDR T.0095.21).
dc.identifier.doi10.1016/j.molstruc.2021.131067
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85110473012
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131067
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30678
dc.identifier.volume1245
dc.identifier.wosWOS:000703853300015
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPyrazole
dc.subjectCrystal structure
dc.subjectDFT calculations
dc.subjectalpha-glucosidase
dc.subjectalpha-amylase
dc.subjectMolecular docking
dc.titleSynthesis, crystal structure, DFT, ?-glucosidase and ?-amylase inhibition and molecular docking studies of (E)- N?-(4-chlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide
dc.typeArticle

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