Unlocking potential: Beta-sitosterol from Cyperus rotundus as a promising antimalarial agent revealed through molecular docking analysis

Abstract

The increase in the number of drug-resistant Plasmodium species continues to be a serious public health concern. Therefore, the identification of potential novel antimalarial drugs derived from medicinal plants will help to solve this problem. This study investigates the potential of beta-sitosterol identified in Cyperus rotundus extract as an antimalarial agent against Plasmodium falciparum by molecular docking analysis. The investigation examines the interaction between beta-sitosterol and Plasmodium falciparum dihydrofolate reductase, an important enzyme in folate metabolism and a validated malaria drug target. Docking studies conducted via the HDOCK server reveal a binding score which suggested a strong interaction. The SERINE (S) amino acid played an important role in this binding. In silico findings suggest beta-sitosterol as a potential therapeutic agent against drug-resistant Plasmodium falciparum, opening avenues for further experimental validation and clinical study in the search for novel antimalarial therapies.