TARGET-ORIENTED MOLECULAR DOCKING STRATEGIES IN NEUROLOGICAL DISORDERS: CURRENT ADVANCES AND THERAPEUTIC IMPLICATIONS

Molecular docking is a key computational strategy in the realm of drug development, used to forecast how a ligand interacts with a target protein. It serves as a cornerstone of computer-aided drug design (CADD), simulating the attachment of small molecules to biological receptors, most commonly proteins. This technique aids in pinpointing promising drug candidates by assessing both the binding strength and spatial orientation of ligands within the receptor’s active site. The docking process relies on two main elements: a search algorithm that navigates potential binding configurations and a scoring system that evaluates interaction strength. By predicting optimal binding scenarios, docking streamlines therapeutic design and minimizes the need for extensive experimental trials. Its applications include lead discovery, refinement, and virtual screening. Although challenges such as protein flexibility and scoring limitations persist, innovations like flexible docking and AI-driven enhancements continue to improve its accuracy, solidifying its role in pharmaceutical research. This review article focuses on molecular docking and its role on neurological diseases emphasing on their molecular targets.