title: Molecular docking simulation and anticancer assessment on human breast carcinoma cell line using novel bis(1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile) and bis(1,4-dihydropyrazolo[4',3':5,6]pyrano[2,3-b]pyridine-6-carbonitrile) derivatives.
abstract: An efficient route for the synthesis of novel bis(1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile) derivatives is reported. The synthetic pathway involves one pot, synthesis of bis-aldehydes, malononitrile, and pyrazolone in the presence of pyridine. The anticancer activity of the synthesized products against MCF7, HEPG2, and A549 cell lines was assessed. Docking studies were performed and indicated the best binding mode compared to the standard ligand sorafenib.
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt.
authors.forename: Soad K
authors.initials: SK
authors.lastname: Salama
authors.affiliation: Department of Chemistry (Biochemistry Branch), Faculty of Science, Cairo University, Giza, Egypt.
authors.forename: Magda F
authors.initials: MF
authors.lastname: Mohamed
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt.
authors.forename: Ahmed F
authors.initials: AF
authors.lastname: Darweesh
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt. Electronic address: aelwahy@hotmail.com.
authors.forename: Ahmed H M
authors.initials: AH
authors.lastname: Elwahy
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt. Electronic address: ismail_shafy@yahoo.com.
authors.forename: Ismail A
authors.initials: IA
authors.lastname: Abdelhamid
mesh_terms: D000072283:A549 Cells; D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D001940:Breast / Q000187:drug effects / Q000378:metabolism; D001943:Breast Neoplasms / Q000188:drug therapy* / Q000378:metabolism; D005260:Female; D056945:Hep G2 Cells; D006801:Humans; D061986:MCF-7 Cells; D062105:Molecular Docking Simulation; D009369:Neoplasms / Q000188:drug therapy / Q000378:metabolism; D009570:Nitriles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D011720:Pyrazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D040301:Vascular Endothelial Growth Factor Receptor-2 / Q000378:metabolism
chemical_list: D000970:Antineoplastic Agents; D009570:Nitriles; D011720:Pyrazoles; D040301:Vascular Endothelial Growth Factor Receptor-2
keywords: Bis(1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile); Bis-aldehydes; Bis-arylidenemalononitriles; Cytotoxic assay; Docking studies; MTT; Malononitrile; Multicomponent reactions