Muhammad Fikri Heikal, Wira Eka Putra, Sustiprijatno, Muhaimin Rifai, Arief Hidayatullah, Febby Nurdiya Ningsih, Diana Widiastuti, Adawiyah Suriza Shuib, Baiq Feby Zulfiani, Afrabias Firyal Hanasepti
Malaria continues to be a major public health issue in a number of countries, particularly in tropical regions—the emergence of drug-resistant Plasmodium falciparum encourages new drug discovery research. The key to Plasmodium falciparum survival is energy production up to 100 times greater than other parasites, primarily via the PfLDH. This study targets PfLDH with natural bioactive compounds from the Zingiberaceae family through molecular docking and molecular dynamic studies. Sulcanal, quercetin, shogosulfonic acid C, galanal A and naringenin are the Top 5 compounds with a lower binding energy value than chloroquine, which was used as a control in this study. By binding to NADH and substrate binding site residues, the majority of them are expected to inhibit pyruvate conversion to lactate and NAD+ regeneration. When compared to sulcanal and control drugs, the molecular dynamics (MD) simulation study indicated that quercetin may be the most stable molecule when interacting with PfLDH. © Penerbit Universiti Sains Malaysia, 2023.
Tropical Medicine International Program, Faculty of Medicine, Khon Kaen University, 123, Mittraparp Highway, Muang District Khon Kaen, 40002, Thailand; Biotechnology Study Program, Department of Applied Sciences, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Jl. Cakrawala No.5, Sumbersari, Kec. Lowokwaru, East Java, Kota Malang, 65145, Indonesia; Research Center for Plant Conservation, Botanic Gardens and Forestry, National Research and Innovation Agency, West Java, Cibinong-Bogor, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jl. Veteran, Ketawanggede, Kec. Lowokwaru, East Java, Kota Malang, 65145, Indonesia; Health Governance Initiative, United Nations Development Programme Indonesia, Eijkman- RSCM Building, Jakarta, Indonesia; Research Center for Vaccine and Drug, National Research and Innovation Agency, South Tangerang, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Pakuan, Jl. Pakuan, Tegallega. Kecamatan Bogor Tengah West Java, Kota Bogor, 16143, Indonesia; Institute of Biological Sciences, Faculty of Science, Universiti Malaya, Kuala Lumpur, 50603, Malaysia