From Network to Dynamics: A Comprehensive In-Silico Review on Network Pharmacology, Molecular Docking and MD Simulation

Abstract

 To increase complexity, cost and time in conventional drug discovery the computation approach used in drug discovery. In case of Modern drug discovery, the Network pharmacology, Molecular docking and Molecular dynamic is powerful in-Silco approach. So, by integrating this approach it provides compressive framework for target identification, mechanism exploration, virtual screening, lead optimization. The Network pharmacology help to identify bioactive compound, potential target. Molecular docking is used to identify ligand-protein interaction and binding affinity. While molecular dynamic evaluates stability and behavior of protein- ligand complex. By using this type of approach used to identify herbal candidates. This review identifies the methodology, Application of computational tool for drug discovery. Then by this type of study we can validate methodology by in-vitro experimental studies