Syntheses and Molecular Docking Analysis of Some New Thiazole and Thiazine Derivatives as Three Armed Molecules with a Triazine Ring as a Core Component: A Search for anti-Obesity Agents

A number of new three-armed heterocycles as thiazoles and thiazines linked to triazine moiety was prepared starting from cyanuaric chloride and thiothemicarbazide which gave the target compound 1. The reaction of the tris-thiosemicarbazide with a variety of hydrazonoyl halides afforded thiazole derivatives. In addition, a thiazole derivative could be prepared from the reaction of the target compound 1 with DMAD. Moreover, thiazine derivatives were synthesized from compound 1 through its interaction with benzylidinemalonitrile. In this work, the molecular docking analysis of thirteen compounds against FTO (Fat mass and Obesity-Associated) protein is carried out to investigate the mode of their molecular interactions. Furthermore, in silico ADMET predictions for the new compounds were calculated with the objective to gain an insight into their pharmacokinetic, safety, and drug-likeness profile. The new compounds could be promising chemical scaffolds for the development of future anti-obesity drug candidates.

Automated summary

A series of new three-armed heterocycles, such as thiazoles and thiazines linked to triazine moiety, were synthesized using cyanuaric chloride and thiothemicarbazide as starting materials to obtain the target compound 1. Thiazole derivatives were obtained through the reaction of tris-thiosemicarbazide with various hydrazonoyl halides. Additionally, a thiazole derivative could be prepared from the reaction of target compound 1 with DMAD. Thiazine derivatives were synthesized from compound 1 through interaction with benzylidinemalonitrile. In this study, molecular docking analysis and in silico ADMET predictions were conducted to investigate the molecular interactions and pharmacokinetic properties of the compounds. The new compounds show potential as chemical scaffolds for the development of anti-obesity drug candidates.