Identification of antimalarial drug candidates from natural products for Plasmodium falciparum lactate dehydrogenase (PfLDH) inhibition: In silico approach
Abstract
The increases of strains of malarial parasite resistant to existing medication treatment urges the look for antimalarials with novel methods of activity. Lactate dehydrogenase (LDH) is well-known as the potential target for the development of novel antimalarial drugs and later prevent the spread of the disease. Substrate binding site on LDH enzyme is an attractive and promising target for the development of inhibitors specific to malaria enzyme due to the distinctive cleft formed alongside the extended substrate specificity loop. In reaction to this, the purpose of the present study was to identify inhibitor from natural products which could be further optimized to become potential antimalarial drug candidates. Computational approaches which include molecular docking, drug-likeness and ADME prediction were used to screening the target inhibitors. The binding affinity of 13,21-Dihydroeurycomanone was found to be the highest with a value of -7.04 kcal/mol among the listed natural compounds. The result shows that this compound exhibited lower binding affinity than the reference ligand (BIH), however higher than oxamate showing a potential competitive binding. Besides, the docking result also suggested that 13,21-dihydroeurycomanone potentially promoted additional hydrogen-bond interactions with residue in the targeted binding site. Furthermore, the drug-like properties showed that 10 out of 13 compounds including 13,21-Dihydroeurycomanone, were acceptable that could be further…
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