In Silico Molecular Docking Againstc-KIT Tyrosine Kinase and ADME Studies of 4-Thiazolidinone Derivatives

Nowadays, the molecular docking approach is used to model the interaction between a small molecule and a protein at the atomic level, which allow us to characterize the behaviour of small molecules in the binding site of target proteins and to elucidate fundamental biochemical processes, c-kit, a receptor tyrosine kinase, is involved in intracellular signalling, and the mutated form of c-kit plays a crucial role in the occurrence of some cancers. in this research, we designed novel thiazolidine-4-one derivatives of 3-ethyl-2-(2,4,5-trifluoro-phenylimino)-thiazolidin-4-one with various benzilidine groups attached to the five-membered imino-thiazolidinone ring and studied molecular docking against c-kit tyrosine kinase target protein (1t46). the docking studies of these compounds showed the good interaction of the synthesized molecules with the 1t46 target protein. the adme studies of these molecules have also been studied to identify which of the synthesized molecules have the potential to cross the human intestinal lining (hia) and the bbb barrier. out of the 18 molecules studied, 12 derivatives exhibited the good potential to be absorbed by the intestine out of which only one molecule was able to indicate the potential to cross the bbb barrier. there were 5 molecules that could not cross both barriers. these studies could reveal which functionalities present attached to the thiazolidine-4-one could assist in human intestinal absorption and the crossing of the bbb barrier.