Novel 1, 3, 4-Oxadiazole-pyridine hybrids as potential DNA gyrase B inhibitors (5D7R): ADMET prediction and molecular docking study

Abstract

A small molecule (ligand) is placed in the binding site of its macromolecular target (receptor) using a computational process called molecular docking, which also calculates the binding affinity of the small molecule. With the use of PyRx software, the current study tried a high-throughput in-silico screening of 16 compounds docked with the crystal structure of DNA gyrase B receptors (PDB ID: 5D7R). In the range of -8.0 and -8.1, 3 of these 16 compounds displayed very good mol dock scores. As a typical medicine, amoxicillin medications have a mol dock score of -7.1. According to the results, all of the investigated ligands occupy similar positions and directions within the putative binding site of DNA gyrase B receptors (PDB ID: 5D7R), which reveals a sizable area surrounded by a membrane binding domain that acts as a pathway for substrate entry into the active site. Additionally, any small molecule's affinity can be viewed as a special instrument in the field of drug design and provide a possibility for future study to create an antibacterial activity. Additionally, ADME evaluations must be used to confirm compounds that are candidates for oral administration. The findings demonstrated that compound 4a, 4b, 4c, 4d, 4i, 4j, and 4k absorbed from GIT and compound 4i, 4j, and 4k fulfilled the Lipinski rule.
 Keywords: 1, 3, 4-Oxadiazole, ADME Evaluation, molecular docking, antimicrobial activity