Noncovalent Interactions, Structure Elucidation and Docking Studies of anti-Fungal Pyridine Carboxamide Derivatives of Co(II), Ni(II), Cu(II) & Zn(II)

Abstract

Computational analysis of four antifungal transition metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) with pyridine carboxamide derivates (methyl 2-amino-3- methylbenzoate isonicotinic acid amide (L1) and methyl 2-amino-3-methylbenzoate picolinic acid amide (L2)) as ligands is provided here within the DFT framework. Geometry optimization, binding energy, HOMO-LUMO energy gap, Density of States (DOS) plots, and MEP surfaces have been calculated to rationalize the molecular structure of these complexes. The effect of noncovalent interactions on the crystal structure of these complexes has been deciphered using CE-B3LYP model instigated into CrystalExplorer using experimental geometries accessed from Cambridge Crystallographic Data Center (CCDC). These complexes are docked against Enterococcus Faecalis using AutoDock Vina to quantify binding energy between the complexes and protein accessed from the protein data bank (PDB).