Molecular Modeling, In-Silico Docking and Antibacterial Studies of Novel Template Wangled Macrocyclic Complexes Involving Isatin Moiety

Template condensation of carbohydrazide and isatin in the presence of trivalent metal ions in methanolic medium resulted in the formation of the macrocyclic complexes of type: [M(C18H14N10O2) X]X-2, where M = Cr(III) and Fe(III); X = Cl-, NO3-, CH3COO-. The characterization of these complexes was done with the help of elemental analyses, conductance measurements, electronic and infrared spectral studies. Template synthesis, characterization and in-vitro antibacterial activities have been discussed. Molecular docking studies were performed to insert complexes into the crystal structures of Cyclooxygenase-2 (Prostaglandin synthase-2) and alpha-hemolysin from staphylococcus at active sites to determine the possible binding mode and predominant binding interactions. In-silico docking studies were done to assess the binding free energy of the inhibitor inside the macromolecule using Autodock vina. Protein preparation was done by Autodock 4.2. Three important parameters like binding energy, RMSD and hydrogen bond interaction were determined. The results showed that the selected macrocycliccomplex show binding energy ranging between -12.4 kcal/mol to -10.3 kcal/mol for cyclooxygenase-2 and between -9.3 kcal/mol to -10.8 kcal/mol for alpha-hemolysin. 2-D representations of protein-ligand interactions are shown by LIG-PLOT+. (C) 2019 Published by Elsevier B.V.