Synthesis, bioinformatics and biological evaluation of novel pyridine based on 8-hydroxyquinoline derivatives as antibacterial agents: DFT, molecular docking and ADME/T studies

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dc.authoridHAJJI, Halima/0000-0003-2545-9427
dc.authoridLakhrissi, Brahim/0000-0002-5188-7831
dc.authoridRbaa, Mohamed/0000-0003-1235-890X
dc.authoridTUZUN, BURAK/0000-0002-0420-2043
dc.authorid/0000-0003-0610-8218
dc.contributor.authorRbaa, Mohamed
dc.contributor.authorOubihi, Asmaa
dc.contributor.authorHajji, Halima
dc.contributor.authorTuzun, Burak
dc.contributor.authorHichar, Abdelhadi
dc.contributor.authorAnouar, El Hassane
dc.contributor.authorBerdimurodov, Elyor
dc.date.accessioned2024-10-26T18:11:07Z
dc.date.available2024-10-26T18:11:07Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractY The present study aims to first explore the relationship between the chemical structure of the organic compounds (pyridine based on 8-hydroxyquinoline) and the antibacterial activities, as well as the impact of substituent effects on their antibacterial properties. These compounds were synthesized by efficient methods, and their structures confirmed by the spectral methods (IR, H-1 NMR, C-13 NMR and elemental analysis). The antibacterial activities of synthesized the compounds were checked with five Gram-positive and Gram-negative strains such as Enterobacter cloacae (ATCC29893),Escherichia coli (ATCC35218), Klebsiella pneumoniae (ATCC13883), Staphylococcus aureus (ATCC29213) and Acinetobacter baumannii (ATCC19606). The results of the antibacterial activities of four synthesized compounds were compared with three standard antibiotics [Penicillin G, Erythromycin and Norfloxacin (quinoline type)]. The minimum inhibitory concentrations (MICs) of active compounds were calculated and discussed. The chemical and biological activities of hydroxyquinoline derivatives were compared with theoretical methods. The chemical activities of hydroxyquinoline derivatives were contrasted with the important quantum chemical parameters using the HF/6-31++ g (d, p) basis sets. Besides, biological activities of hydroxyquinoline derivatives against cancer proteins that are respectively protein of the BRCT repeat region of breast cancer that is ID: 1JNX, crystal structure of liver cancer protein that is ID: 3WZE, and crystal structure of lung cancer protein that is ID: 5ZMA, were compared. ADME/T (Adsorption, Distribution, Metabolism, Excretion, and Toxicity) analysis was studied for molecules with high biological activity to become efficient drugs in the future. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cumhuriyet University [RGD-020]
dc.description.sponsorshipThis work is supported by the Scientific Research Project Fund of Sivas Cumhuriyet University under the project number RGD-020. This research was made possible by TUBITAK ULAKBIM, High Per-formance and Grid Computing Center (TR-Grid e-Infrastructure) .
dc.identifier.doi10.1016/j.molstruc.2021.130934
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85108634499
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130934
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30526
dc.identifier.volume1244
dc.identifier.wosWOS:000701728300003
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.subjectOrganic synthesis
dc.subjectAntibacterial activity
dc.subjectMolecular docking
dc.subjectDFT
dc.subjectADME/T
dc.subjectMICs
dc.titleSynthesis, bioinformatics and biological evaluation of novel pyridine based on 8-hydroxyquinoline derivatives as antibacterial agents: DFT, molecular docking and ADME/T studies
dc.typeArticle

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