Application of Computational Techniques to Unravel Structure-Function Relationship and their Role in Therapeutic Development.

摘要: Application of computational tools and techniques has emerged as an invincible instrument to unravel the structure-function relationship offered better mechanistic insights in designing development new drugs along with treatment regime. The use silico equipped modern chemist armamentarium extensive methods meticulously comprehend structural tenacity receptor-ligand interactions their dynamics. In offers a striking property being less resource intensive economically viable compared experimental evaluation. These have proved mettle potential lead compounds combat life-threatening diseases such AIDS, cancer, tuberculosis, malaria, etc. present scenario, computer-aided drug ascertained essential indispensable gizmo therapeutic development. This review will brief outline used at different facets its latest advancements. aim this article is briefly highlight methodologies structure-based/ ligand-based viz., molecular docking, pharmacophore modeling, density functional theory, protein-hydration dynamics simulation which helps understanding macromolecular events complexities.