Structure- and ligand-based drug design methods for the modeling of antimalarial agents: a review of updates from 2012 onwards

Abstract

Malaria still persists as one of the deadliest infectious disease having a huge morbidity and mortality affecting the higher population of the world. Structure and ligand-based drug design methods like molecular docking and MD simulations, pharmacophore modeling, QSAR and virtual screening are widely used to perceive the accordant correlation between the antimalarial activity and property of the compounds to design novel dominant and discriminant molecules. These modeling methods will speed-up antimalarial drug discovery, selection of better drug candidates for synthesis and to achieve potent and safer drugs. In this work, we have extensively reviewed the literature pertaining to the use and applications of various ligand and structure-based computational methods for the design of antimalarial agents. Different classes of molecules are discussed along with their target interactions pattern, which is responsible for antimalarial activity.

Communicated by Ramaswamy H. Sarma

Keywords:

• Antimalarial agents
• structure-based design
• ligand-based design
• molecular docking
• MD simulations
• virtual screening
• QSAR
• pharmacophore modeling

Acknowledgements

All the authors are thankful to Institute of Pharmacy, Nirma University, Ahmedabad, Gujarat, India for providing facility to complete this review work.

Disclosure statement

No potential conflict of interest was reported by the authors.