In summary, this work demonstrates the designing, synthesis and biological evaluation of novel 2-(2-chlorophenyl)quinoline-4-carboxylic acid hybrid thiosemicarbazides. The synthesized derivatives were evaluated for their variousin-vitro biological activities. Most of the compounds displayed excellent activity against gram-positive bacteria in comparison to gram-negative bacteria. Biological activity and docking results of quinoline derivatives makes interesting lead in drug development. The calculated ADME-Tox parameters suggest good pharmacokinetic properties. These studies disclose that active molecules are used as term plate for the development of active biological agents. Molecular dynamics simulation can be concluded that MD can be successfully implemented for new drug development and several promising inhibitor molecules.