Significance of MD Simulation in Pharmaceutical Sciences: A Review

Abstract

Experimental methods for the analysis and characterization of pharmaceutical product, drug or any chemical substance, either at research level or commercial, are always time consuming, costly and require laborious efforts. In-silico characterization by molecular dynamics simulation technique can be utilize to analyze the physicochemical characteristic of any molecular system of pharmaceutical drug rather than just molecular systems of proteins or biological molecules. MD simulation also enables us to observe and visualize the interactions within given molecular system at atomic level and sub atomic level. The interpretations of simulation run predict any desire parameter like stability, thermodynamics and other characteristic on the basis of different bonding and non-bonding energies involve within the molecular system of drug. In recent years, different in-silico methods used to analyze the antiviral resistant mutations and discovery, the molecular motions and stability profile of antiviral drugs. Furthermore these techniques could be more beneficial in the field of pharmaceutical sciences and could enhance the precision of analysis and characterization of drugs and overcome the drawbacks of time consuming experimental methods. By MD simulation, the molecular motion and interaction of drugs with its environment can be visualized as 3D models that can never be done by in-vitro characterization methods.

Special Issue “Third Edition: Advances in Molecular Simulation”

“…The information collected from simulations may motivate further experimental work. All these achievements have meant that molecular simulations are finding more and more applications in medicine [ 14 , 15 ], pharmacy [ 16 ], and even food science [ 17 ].…”