The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base (HL1) acts as a primary ligand whereas, anthranilic acid (HL2), 2-nitroaniline (HL3), alanine (HL4) and histidine (HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic acid. The DFT computations for these compounds were made to understand the bonding mode by a GAUSSIAN 09 program. Moreover, a docking analysis using Autodock 4.2 software package was carried out against the tyrosine kinase receptor (PDB ID: 1M17). In addition, QSAR investigation was also performed to understand the biological potency of the ligand.

DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2-[(E)-[4-(dimethylamino)phenyl]methyleneamino]phenol

Synthesis and characterization of some binuclear metal complexes with a pentadentate azodye ligand: An experimental and theoretical study

Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies.

Enhancement of Molecular imprinted polymer as organic fillers on bagasse cellulose fibers with biological evaluation and computational calculations

Mixed-ligand complexes of ampicillin derived Schiff base ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis

The anticancer studies of a Schiff base; (E)-2((2-hydroxybenzylidene)amino-3-mercaptopropanoic acid (H2L) (obtained from 2hydroxybenzaldehyde and L-cysteine) and its transition metal complexes have been reported. The evaluation of the growth inhibitory action was studied for the compounds against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2), normal melanocytes (HFB-4) and human breast carcinoma (MCF-7) cell lines. The obtained results revealed that the Schiff base and its chelates are active against human hepatocellular liver carcinoma (HEPG-2) cell lines. The powder X-ray diffraction analysis for the compounds was carried out through Phillips X’Pert High score software. The density functional theory computation for ligand and Co(II), Ni (II) and Cu(II) metal complexes were made to understand the mode of bonding by GAUSSIAN 03 rev. A.01 programme. The quantitative structure-activity relationship investigation was performed by using HyperChem Professional 8.0.3 software to understand the biological potency of the ligands. Moreover, a docking analysis using iGEMDOCKv2.1 software was carried out against the kinase enzyme PDB ID:1fvv.

Transition Metal Complexes of (E)‐2((2‐hydroxybenzylidene) amino‐3‐mercaptopropanoic acid: XRD, Anticancer, Molecular modeling and Molecular Docking Studies

Rehab N. Eldaghare

Papers

Transition Metal Complexes of (E)‐2((2‐hydroxybenzylidene) amino‐3‐mercaptopropanoic acid: XRD, Anticancer, Molecular modeling and Molecular Docking Studies