title: Interaction of ferrocene appended Ru(II), Rh(III) and Ir(III) dipyrrinato complexes with DNA/protein, molecular docking and antitumor activity.
abstract: Efficacy of the ferrocene appended piano-stool dipyrrinato complexes [(η(6)-C6H6)RuCl(fcdpm)] (1), [(η(6)-C10H14)RuCl(fcdpm)] (2), [(η(6)-C12H18)RuCl(fcdpm)] (3) [(η(5)-C5Me5)RhCl(fcdpm)] (4) and [(η(5)-C5Me5)IrCl(fcdpm)] (5) [fcdpm = 5-ferrocenyldipyrromethene] toward anticancer activity have been described. Binding of the complexes with calf thymus DNA (CT-DNA) and BSA (bovine serum albumin) have been thoroughly investigated by UV-Vis and fluorescence spectroscopy. Binding constants for 1-5 (range, 10(4)-10(5) M(-1)) validated their efficient binding with CT-DNA. Molecular docking studies revealed interaction through minor groove of the DNA, on the other hand these also interact through hydrophobic residues of the protein, particularly cavity in the subdomain IIA. In vitro anticancer activity have been scrutinized by MTT assay, acridine orange/ethidium bromide (AO/EtBr) fluorescence staining, and DNA ladder (fragmentation) assay against Dalton's Lymphoma (DL) cells. Present study revealed that rhodium complex (4) is more effective relative to ruthenium (1-3) and iridium (5) complexes.
authors.affiliation: Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221 005, U.P., India.
authors.forename: Rajendra Prasad
authors.initials: RP
authors.lastname: Paitandi
authors.affiliation: Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221 005, U.P., India.
authors.forename: Rakesh Kumar
authors.initials: RK
authors.lastname: Gupta
authors.affiliation: Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221 005, U.P., India.
authors.forename: Roop Shikha
authors.initials: RS
authors.lastname: Singh
authors.affiliation: Department of Zoology, Faculty of Science, Banaras Hindu University, Varanasi 221 005, U.P., India.
authors.forename: Gunjan
authors.initials: G
authors.lastname: Sharma
authors.affiliation: Department of Zoology, Faculty of Science, Banaras Hindu University, Varanasi 221 005, U.P., India. Electronic address: biplob@bhu.ac.in.
authors.forename: Biplob
authors.initials: B
authors.lastname: Koch
authors.affiliation: Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi 221 005, U.P., India. Electronic address: dspbhu@bhu.ac.in.
authors.forename: Daya Shankar
authors.initials: DS
authors.lastname: Pandey
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D002417:Cattle; D045744:Cell Line, Tumor; D049109:Cell Proliferation / Q000187:drug effects; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry / Q000187:drug effects*; D004305:Dose-Response Relationship, Drug; D004354:Drug Screening Assays, Antitumor; D005296:Ferrous Compounds / Q000737:chemistry*; D006801:Humans; D007495:Iridium / Q000737:chemistry; D000075163:Metallocenes; D062105:Molecular Docking Simulation; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D011725:Pyridines / Q000737:chemistry; D012238:Rhodium / Q000737:chemistry; D012428:Ruthenium / Q000737:chemistry; D012710:Serum Albumin, Bovine / Q000737:chemistry / Q000187:drug effects*; D013329:Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D005296:Ferrous Compounds; D000075163:Metallocenes; D009942:Organometallic Compounds; D011725:Pyridines; D012710:Serum Albumin, Bovine; D007495:Iridium; D012428:Ruthenium; D004247:DNA; C427203:calf thymus DNA; D012238:Rhodium; C004998:ferrocene
keywords: Anticancer; Cytotoxicity; DNA/protein binding; Ferrocene; Molecular docking; Ru(II)/Rh(III)/Ir(III) complexes