title: Synthesis, characterization, molecular docking and biological studies of self assembled transition metal dithiocarbamates of substituted pyrrole-2-carboxaldehyde.
abstract: A series of self assembled 3d transition metal dithiocarbamate, M(pdtc) [where M=Mn(II), Fe(II), Co(II), Ni(II) and Cu(II)] have been synthesized and spectroscopically characterized. The bidentate dithiocarbamate ligand Na2pdtc (Disodium-1,4-phenyldiaminobis (pyrrole-1-sulfino)dithioate) was prepared by insertion reaction of carbondisulfide with Schiff base, N,N'-bis-(1H-pyrrol-2-ylmethylene)-benzene-1,4-diamine (L1) in basic medium. The simple substitution reaction between the metal halide and Na2pdtc yielded the title complexes in moderate yields. However, the in situ procedure gives high yield with the formation of single product as evident by TLC. Elemental analysis, IR, (1)H and (13)C NMR spectra, UV-vis., magnetic susceptibility and conductance measurements were done to characterize the complexes, M(pdtc). All the evidences suggest that the complexes have tetrahedral geometry excepting Cu(II) which is found to be square planar. A symmetrical bidentate coordination of the dithiocarbamato moiety has been observed in all the complexes. The conductivity data show that the complexes are non-electrolyte in nature. The anti-oxidant activity of the ligand, Na2pdtc and its transition metal complexes, M(pdtc) have been carried out using DPPH and Cu(pdtc) was found to be most effective. The anti-microbial activity of the Na2pdtc and M(pdtc) complexes have been carried out and on this basis the molecular docking study of the most effective complex, Cu(pdtc) has also been reported.
authors.affiliation: Department of Kulliyat, Faculty of Unani Medicine, Aligarh Muslim University, Aligarh 202002, India. Electronic address: saanami.tc@amu.ac.in.
authors.forename: Shahab A A
authors.initials: SA
authors.lastname: Nami
authors.affiliation: Department of Kulliyat, Faculty of Unani Medicine, Aligarh Muslim University, Aligarh 202002, India.
authors.forename: Irfan
authors.initials: I
authors.lastname: Ullah
authors.affiliation: Division of Bioscience, Dongguk University, Gyeongju 780-714, Republic of Korea.
authors.forename: Mahboob
authors.initials: M
authors.lastname: Alam
authors.affiliation: Division of Bioscience, Dongguk University, Gyeongju 780-714, Republic of Korea.
authors.forename: Dong-Ung
authors.initials: DU
authors.lastname: Lee
authors.affiliation: Department of Chemistry, Faculty of Arts and Sciences, Adnan Menderes University, Turkey.
authors.forename: Nursabah
authors.initials: N
authors.lastname: Sarikavakli
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D000975:Antioxidants / Q000737:chemistry; D001426:Bacterial Proteins / Q000737:chemistry / Q000378:metabolism; D001665:Binding Sites; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D006090:Gram-Negative Bacteria / Q000187:drug effects; D006094:Gram-Positive Bacteria / Q000187:drug effects; D017665:Hydroxyl Radical / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D017434:Protein Structure, Tertiary; D011758:Pyrroles / Q000737:chemistry*; D012545:Schiff Bases / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013859:Thiocarbamates / Q000737:chemistry*; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D000975:Antioxidants; D001426:Bacterial Proteins; D056831:Coordination Complexes; D011758:Pyrroles; D012545:Schiff Bases; D013859:Thiocarbamates; D028561:Transition Elements; C051266:pyrrole-2-carboxaldehyde; D017665:Hydroxyl Radical
keywords: 1,4-phenylenediamine; Pyrrole-2-carboxaldehyde; Self assembled dithiocarbamate; Transition metal complexes