Molecular dynamics simulations in drug discovery

Abstract

With the advancement in information technology, the dynamic understanding of drug binding to a specific target protein can be achieved using molecular dynamics simulation (MD) approach. This enhancement has scaled up the simulation capability from femto- to millisecond simulation time which is closer to what happens to molecular interaction in vivo. The dynamic understanding of drug behaviour can reasonably lead to targeted and effective design in the drug discovery process. In this review, we highlight and discuss the contribution of MD simulations in battling one of the oldest and modern-day diseases, tuberculosis. Discussion on the role of MD simulation in understanding the behaviour of selected drug targets, as well as in elucidating the interactions between the drug targets and their potential inhibitors are covered in this review.