TY - JOUR ID - 126053 TI - Docking Simulations and Virtual Screening to find Novel Ligands for T3S in Yersinia pseudotuberculosis YPIII, A drug target for type III secretion (T3S) in the Gram-negative pathogen Yersinia pseudotuberculosis JO - Chemical Review and Letters JA - CRL LA - en SN - 2676-7279 AU - Edache, Emmanuel Israel AU - Adamu, Uzairu AU - Mamza, Paul Andrew AU - Gideon, Shallangwa Adamu AD - Department of Pure and Applied Chemistry, University of Maiduguri, Brono State, Nigeria AD - Chemistry, Physical, Ahamdu Bello University, Zaria, Nigeria AD - Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna State, Nigeria. AD - Chemistry, Physical sciences, ABU, Zaria, Nigeria. Y1 - 2021 PY - 2021 VL - 4 IS - 3 SP - 130 EP - 144 KW - Molecular docking KW - Molecular Dynamics Simulation KW - ADME KW - Chlamydia KW - Y. pseudotuberculosis DO - 10.22034/crl.2021.254804.1088 N2 - 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 (T3S) 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 100ps 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. UR - https://www.chemrevlett.com/article_126053.html L1 - https://www.chemrevlett.com/article_126053_4e83f9ea3defa1ec769ce3c3f8fc8786.pdf ER -