Application of Molecular Modeling Techniques to Investigate Phytochemicals as Prospective Anti-Malarial Agents

Abstract

Malaria is a vector-transmitted disease and contributes significantly to mortality rates worldwide. However, utilizing the available synthetic antimalarial compounds is challenging due to their association with drug resistance and their potential to cause side effects on human health. Based on these limitations, natural products (phytochemicals) from medicinal plants are used as alternative therapies. Due to the greater diversity in medicinal plants and phytochemicals, screening for suitable anti-malarial agents is a difficult task. As a result, computer-aided molecular modeling methods are being used widely as an integral part of the anti-malarial compound discovery process. This chapter highlights the range of phytochemicals and plant sources that have been studied as anti-malarial agents to combat infection of Plasmodium falciparum. In addition, the overview of the important molecular modeling methods, software tools, and databases has been illustrated. Also, the application of these molecular modeling methods to expedite the plant-based anti-malarial drug discovery process area has been reviewed.