Synthesis, in vitro, and in silico studies of novel poly-heterocyclic compounds bearing pyridine and furan moieties as potential anticancer agents

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dc.authoridBoulebd, Houssem/0000-0002-7727-8583
dc.authoridSEKERCI, Guldeniz/0000-0002-0811-4454
dc.authoridKucukbay, Fatumetuzzehra/0000-0001-7784-4138
dc.authorwosidŞekerci, Güldeniz/IVH-2033-2023
dc.authorwosidBoulebd, Houssem/HMP-2883-2023
dc.contributor.authorKadi, Ibtissem
dc.contributor.authorSekerci, Güldeniz
dc.contributor.authorBoulebd, Houssem
dc.contributor.authorZebbiche, Zineddine
dc.contributor.authorTekin, Suat
dc.contributor.authorKucukbay, Hasan
dc.contributor.authorKucukbay, Fatümetüzzehra
dc.date.accessioned2024-08-04T20:52:17Z
dc.date.available2024-08-04T20:52:17Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThirteen novel poly-heterocyclic compounds containing pyridine and furan moieties were synthesized and fully characterized by H-1 NMR, 1(3)C NMR, FTIR, and elemental analysis. The optimized geometry of the most stable conformation of the synthesized compounds was determined at the DFT/B3LYP level of theory. Frontier molecular orbitals, molecular electrostatic potential, and atoms in molecules analysis were performed to better understand the electronic properties, reactivity, and intermolecular interactions. The cytotoxicity of all compounds was assessed In vitro against MCF-7 and A-2780 cell lines using the MTT assay. Among them, compounds 2c, 3c, 3d, 4a, and 4c at 0.1 mu M concentration showed more potent cytotoxicity against the MCF-7 cells than the reference drug docetaxel. On the other hand, compounds 2c, 3a, 3c, and 4c are more cytotoxic against the A-2780 cell line compared to the standard at the same concentration. The docking studies revealed an excellent affinity for the active site of the human topoisomeraseII ss enzyme, which may explain the promising cytotoxicity of these classes of molecules. The in silico evaluation of ADMET parameters indicated good pharmacokinetic properties of all the investigated compounds. (c) 2022 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipMESRS (Ministere de l'Enseignement Superieur et de la Recherche Scientifique, Algeria); DGRSDT (Direction Generale de la Recherche Scientifique et du Developpement Technologique, Algeria); Inonu University, Malatya, Turkeyen_US
dc.description.sponsorshipWe would like to thank MESRS (Ministere de l'Enseignement Superieur et de la Recherche Scientifique, Algeria) and DGRSDT (Direction Generale de la Recherche Scientifique et du Developpement Technologique, Algeria), for financial support, as well as the HPC resources of UCI-UFMC (Unitede Calcul Intesif of the university Freres Mentouri Constantine 1) for the computational resource used. The authors are grateful also for the financial support from Inonu University, Malatya, Turkey.en_US
dc.identifier.doi10.1016/j.molstruc.2022.134054
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85137178340en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.134054
dc.identifier.urihttps://hdl.handle.net/11616/100869
dc.identifier.volume1271en_US
dc.identifier.wosWOS:000890572200003en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCyanopyridineen_US
dc.subjectFuranen_US
dc.subjectHybrid moleculesen_US
dc.subjectAnticanceren_US
dc.subjectIn silico studiesen_US
dc.titleSynthesis, in vitro, and in silico studies of novel poly-heterocyclic compounds bearing pyridine and furan moieties as potential anticancer agentsen_US
dc.typeArticleen_US

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