In silico Molecular Docking Study of Isatin and Acetophenone Derivatives as Antimicrobial Agent

Abstract

The heterocyclic molecule isatin (1H-indole-2,3-dione) and its derivatives form a significant family of chemicals that can be employed as building blocks for the manufacture of pharmaceuticals. In the computational method known as docking, different software tools produce different positions at which ligands attach to their receptors. With the help of the Molegro virtual docker software (Version 6.0) and the PDB 3ACX, the present study attempts to perform a high-throughput in silico screening of 27 developed isatin and acetophenone-based derivatives. The docking results showed mol dock scores of -103.345 and one hydrogen bond interaction for the standard drug Ampicillin, on the other hand, the isatin and acetophenone-based derivatives YDA 27, YDA 26, YDA 25, YDA 17 and YDA 7 exhibited excellent mol dock scores and docking scores ranging from -104.23 to -121.126. Apart from the mol dock score, most of the studied compounds observed excellent hydrogen bonding with amino acids of PDB. Compound YDA 27, YDA 26, YDA 25, YDA 17 and YDA 7 showed 3 to 7 hydrogen bond interactions, however, the standard drug Ampicillin showed H-bond interaction with 1 amino acid Val 133 and Val 137. The results of the present study confirmed the significant antimicrobial potential of some designed isatin and acetophenone-based derivatives based on their mol dock values and other parameters when studied in silico, and the data obtained will give data that supports and provides perspectives in future research to develop an effective antimicrobial agent from these derivatives.