Docking Simulations and Virtual Screening to find Novel Ligands for T۳S in Yersinia pseudotuberculosis YPIII, A drug target for type III secretion (T۳S) in the Gram-negative pathogen Yersinia pseudotuberculosis

In the Gram-negative pathogen Yersinia pseudotuberculosis and Chlamydia, the aggregate use of molecular docking, molecular dynamic simulations, and ADMET was successfully used to develop salicylidene acyl hydrazides as type III secretion (T۳S) inhibitors. The molecular docking analysis was carried out on CMP's simulated protein, which helped to correlate amino acid associations with the ligand. The review of molecular dynamics simulations showed that the CMP protein A-chain was stable at and above ۱۰۰ps concerning temperature, total energy, and kinetic energy. Virtual screening was performed to distinguish the new inhibitors depending on pharmacophore modeling and molecular docking. Based on the Rerank score fitness feature, ten top-ranked compounds were discovered. In keeping with the reference ranges, ADME tests were carried out on compounds retrieved from simulated sampling. For our further drug design, all the findings will give us more useful evidence.

Keywords:

Molecular docking , Molecular Dynamics Simulation , ADME , Chlamydia , Y. pseudotuberculosis