Wira Eka Putra, Diana Widiastuti, Arief Hidayatullah, Muhammad Fikri Heikal, Sustiprijatno
Malaria is a major threat to public health, particularly in tropical and subtropical regions. Malaria affects over half of the global population and killed approximately 597,000 people in 2023. Notably, malaria elimination is a major global challenge and has become a top priority worldwide. Thus, in the present study, we aimed to evaluate the antimalarial effects of bioactive compounds from the Zingiberaceae family by inhibiting the Duffy antigen receptor for chemokines (DARC) protein using an in silico approach. Several bioactive compounds collected from fifteen Zingiberaceae species were collected in the present study. Prior to molecular docking, the structure validation of the DARC protein was performed. Furthermore, molecular docking, membrane permeability prediction, molecular dynamics simulation, and toxicity prediction were performed to further assessing the antimalarial potency of Zingiberaceae bioactive compounds. To a greater extent, molecular docking results demonstrated that isocoronarin D and 1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one (BHPHTO), compounds commonly found in Alpinia galanga, exhibited binding affinity scores comparable to those of the control drugs, Chloroquine. Interestingly, the chemical interaction of both compounds showed the favorable number compared to the control, especially at the initial and terminal stages of the molecular dynamics simulation. Furthermore, molecular dynamics simulation revealed that BHPHTO exhibited the most stable interaction with the DARC protein and maintained protein structure stability better than both the isocoronarin D and Chloroquine complexes. Together these findings suggest that BHPHTO could be developed as a potential anti-malarial drug candidate. However, further studies are needed to validate BHPHTO toxicity via in vitro or in vivo, and to clarify its detailed mechanism of action against DARC protein. © 2026 Jordan Journal of Biological Sciences. All rights reserved.
Department of Applied Sciences, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, East Java, Malang, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Pakuan, West Java, Indonesia; United Nations Development Programme Indonesia, Health Governance Initiative, Eijkman-RSCM Building, Jakarta, Indonesia; Department of Tropical Medicine Graduate Program, Faculty of Medicine, Khon Kaen University, Khon Kaen, Thailand; Research Center for Applied Botany, National Research and Innovation Agency, West Java, Indonesia
