The utilisation of three-dimensional structures of biological targets, such as proteins or nucleic acids, in the computational drug discovery approach known as structure-based design (SBDD), enables the formulation of novel therapies with a high degree of specificity and affinity. To put it differently, SBDD is crucial in contemporary drug development since it utilises molecular knowledge about target-ligand interactions to inform the logical creation of small molecules or biologics. SBDD allows for the identification of crucial chemical interactions and the optimisation of compound structures to improve binding affinity and selectivity by comprehending the spatial arrangement of atoms within the target binding site. This methodology encompasses a diverse array of methods, such as molecular docking, virtual screening, fragment-based design, and molecular dynamics simulations. The primary objective is to leverage structural data in order to accelerate the process of drug exploration and advance the development of safer and more efficacious therapies for a multitude of diseases ( ), such as using Molecular docking.