title: DNA/protein binding, molecular docking, and in vitro anticancer activity of some thioether-dipyrrinato complexes.
abstract: Syntheses and characterizations of the arene ruthenium [(η(6)-C6H6)RuCl(4-mtdpm)] (1), [(η(6)-p-MeC6H4Pr(i))RuCl(4-mtdpm)] (2), and structurally analogous rhodium/iridium complexes [(η(5)-C5Me5)RhCl(4-mtdpm)] (3) and [(η(5)-C5Me5)IrCl(4-mtdpm)] (4) [4-mtdpm = 5-(4-methylthiophenyl)dipyrromethene] have been reported. Their identities have been established by satisfactory elemental analyses, electrospray ionization-mass spectrometry (ESI-MS), FT-IR, NMR ((1)H, (13)C), UV/vis, emission spectral, and electrochemical studies. Structure of the representative complex 3 has been authenticated by X-ray single crystal analyses. The complexes 1-4 effectively bind with calf thymus DNA (CT DNA) through intercalative/electrostatic interactions. In addition, these exhibit significant cytotoxicity toward Dalton lymphoma (DL) cell line and cause static quenching of the bovine serum albumin (BSA) fluorophore. The antiproliferative activity, morphological changes, and apoptosis have been evaluated by MTT assay, acridine orange/ethidium bromide (AO/EtBr) fluorescence staining, and DNA ladder assay. Mode of interaction of the complexes with DNA/protein has also been supported by molecular docking. Various studies revealed remarkable decrease in the in vitro DL cell proliferation and induction of the apoptosis by 1-4, which lies in the order 2 > 1 > 4 > 3.
authors.affiliation: Department of Chemistry, and ‡Department of Zoology, Faculty of Science, Banaras Hindu University , Varanasi, 221 005 Uttar Pradesh, India.
authors.forename: Rakesh Kumar
authors.initials: RK
authors.lastname: Gupta
authors.forename: Gunjan
authors.initials: G
authors.lastname: Sharma
authors.forename: Rampal
authors.initials: R
authors.lastname: Pandey
authors.forename: Amit
authors.initials: A
authors.lastname: Kumar
authors.forename: Biplob
authors.initials: B
authors.lastname: Koch
authors.forename: Pei-Zhou
authors.initials: PZ
authors.lastname: Li
authors.forename: Qiang
authors.initials: Q
authors.lastname: Xu
authors.forename: Daya Shankar
authors.initials: DS
authors.lastname: Pandey
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology; D002460:Cell Line; D049109:Cell Proliferation / Q000187:drug effects; D002470:Cell Survival; D056831:Coordination Complexes / Q000737:chemistry / Q000494:pharmacology; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry*; D004563:Electrochemistry; D004987:Ethers / Q000737:chemistry; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D011485:Protein Binding; D011725:Pyridines / Q000737:chemistry* / Q000494:pharmacology*; D012710:Serum Albumin, Bovine; D013438:Sulfhydryl Compounds / Q000737:chemistry
chemical_list: D000970:Antineoplastic Agents; D056831:Coordination Complexes; D004987:Ethers; D011725:Pyridines; D013438:Sulfhydryl Compounds; D012710:Serum Albumin, Bovine; D004247:DNA