In Silico Screening and Molecular Dynamics Simulation of Potential Anti-Malarial Agents from Zingiberaceae as Potential Plasmodium falciparum Lactate Dehydrogenase (PfLDH) Enzyme Inhibitors

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Muhammad Fikri Heikal
Wira Eka Putra
Muhaimin Rifa'i
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.

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Muhammad Fikri Heikal, Wira Eka Putra, Sustiprijatno, Muhaimin Rifa’i, Arief Hidayatullah, Febby Nurdiya Ningsih, Diana Widiastuti, Adawiyah Suriza Shuib, Baiq Feby Zulfiani, & Afrabias Firyal Hanasepti. (2023). In Silico Screening and Molecular Dynamics Simulation of Potential Anti-Malarial Agents from Zingiberaceae as Potential Plasmodium falciparum Lactate Dehydrogenase (PfLDH) Enzyme Inhibitors . Tropical Life Sciences Research, 34(2), 1–20.
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