Recent Advancements and Developments of Molecular Dynamics Simulations in the Discovery of Anti-protozoal Agents

Molecular dynamics simulations have been developed as the most powerful tool in the field of computational chemistry for the discovery of novel anti-protozoal agents against malaria. In this review, the recent advancements and developments in the field of molecular dynamics simulations driven identification and optimization of promising anti-protozoal agents have been highlighted along with the use of advanced simulation softwares, energy calculations, stability parameters, and many more. To the best of our knowledge, the present work has been the first review article to highlight the use of molecular dynamics simulations for the discovery of anti-plasmodial agents with the aim to dig out the significant insights into the simulations having the applications for the benefit of computational and medicinal chemists. The present work provides the coverage of reports highlighting the applications of MD simulations in the field of drug discovery against malaria with a view of providing the key insights of MD simulations for the wider benefits of computational and medicinal chemists.+image