Efficient synthesis and molecular docking analysis of quinazoline and azole hybrid derivatives as promising agents for anti-cancer and anti-tuberculosis activities

Molecular docking is a computational method based on bioinformatics that simulates the interaction dynamics of molecules such as ligands and receptors, predicting their binding modalities and affinities using computer simulations. Initially conceived to elucidate molecular recognition mechanisms between disparate molecules, the utility and scope of docking in drug development have undergone substantial evolution in recent years. Particularly in medicinal chemistry, this technology, notably in structure-based rational drug design, has gained importance and widespread acceptance within the scientific community. This review delves into the development of N-heterocyclic compounds (NHCs), notable for their dual attributes of anti-tubercular and anti-cancer properties. Reviewing the organic synthesis approaches used to produce NHCs is another aspect of it. Consequently, the presented review intends to make a substantial contribution to the field of research by examining a wide range of molecular docking interactions that target particular biological targets and using the insights gained to develop novel therapeutic agents to fight tuberculosis and cancer.