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Biomolecular docking, antimicrobial and cytotoxic studies on new bidentate schiff base ligand derived metal (II) complexes
Author(s) -
Chandrasekhar Vidya Rani,
Mookkandi Palsamy Kesavan,
Lokesh Ravi,
T. Daniel Thangadurai,
N. Indra Gandhi,
Jegathalaprathaban Rajesh,
Gurusamy Rajagopal
Publication year - 2019
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4753
Subject(s) - schiff base , chemistry , denticity , ligand (biochemistry) , metal , docking (animal) , stereochemistry , cytotoxicity , crystallography , organic chemistry , in vitro , biochemistry , medicine , receptor , nursing
Three new metal complexes [Cu(L) 2 ] (1), [Co(L) 2 ] (2) and [Zn(L) 2 ] (3) have been prepared by the reaction of hydrated salts of metal (II) acetate with new Schiff base ligand HL, [2‐((4‐(dimethylamino)phenylimino)methyl)‐4,6‐di‐ t‐ butylphenol] and characterized by different physico‐chemical analyses such as elemental analysis, single XRD, 1 H NMR, FTIR and UV–Vis spectroscopic techniques. Their biomolecular docking, antimicrobial and cytotoxicity studies have also been demonstrated. The proposed structure of Schiff base ligand HL and complex 2 are confirmed by Single crystal X‐ray crystallography study. This analysis revealed that metal (II) complexes remain in distorted tetrahedral coordination environments. The electronic properties such as HOMO and LUMO energies are carried out by gaseous phase DFT/B3LYP calculations using Gaussian 09 program. Complex 1 showed a good binding propensity to the DNA and HSA, during the assessment of docking studies. Schiff base ligand HL and its metal (II) complexes, 1–3 screened for their in vitro antimicrobial activities using the disc diffusion method against selected microbes. Complex 1 shows higher antimicrobial activity than complexes 2, 3 and Schiff base ligand HL. According to the results obtained from the cytotoxic studies, Schiff base ligand HL and its metal (II) complexes 1–3 have better cytotoxicity against MCF‐7 cell lines with potency higher than the currently used chemotherapeutic agent cyclophosphamide.