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There has been a challenge in searching for natural products for the development of novel antimalarial drugs. Therefore, this study aims to evaluate compounds from<jats:italic>Dioscorea bulbifera<\/jats:italic>responsible for antimalarial properties and investigate potential interactions of the compounds with<jats:italic>Plasmodium falciparum<\/jats:italic>lactate dehydrogenase (<jats:italic>Pf<\/jats:italic>LDH), an essential glycolytic enzyme in the parasite\u2019s life cycle.<\/jats:p><\/jats:sec><jats:sec><jats:title>Methods<\/jats:title><jats:p>An in vitro study of antimalarial activity against chloroquine (CQ)-resistant<jats:italic>Plasmodium falciparum<\/jats:italic>(K1 strain) and CQ-sensitive<jats:italic>P. falciparum<\/jats:italic>(3D7 strain) was performed using the<jats:sup>3<\/jats:sup>H-hypoxanthine uptake inhibition method. The cytotoxic effects of the pure compounds were tested against Vero cells using a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. The interactions of the compounds with the<jats:italic>Pf<\/jats:italic>LDH active site were additionally investigated using a molecular docking method.<\/jats:p><\/jats:sec><jats:sec><jats:title>Results<\/jats:title><jats:p>Quercetin (6) exhibited the highest antimalarial activity against the<jats:italic>P. falciparum<\/jats:italic>K1 and 3D7 strains, with IC<jats:sub>50<\/jats:sub>values of 28.47 and 50.99\u2009\u03bcM, respectively. 2,4,3\u2032,5\u2032-Tetrahydroxybibenzyl (9), 3,5-dimethoxyquercetin (4) and quercetin-3-<jats:italic>O<\/jats:italic>-\u03b2-D-galactopyranoside (14) also possessed antimalarial effects against these two strains of<jats:italic>P. falciparum<\/jats:italic>. Most pure compounds were nontoxic against Vero cells at a concentration of 80\u2009\u03bcg\/ml, except for compound 9, which had a cytotoxic effect with a CC<jats:sub>50<\/jats:sub>value of 16.71\u2009\u03bcM. The molecular docking results indicated that 9 exhibited the best binding affinity to the<jats:italic>Pf<\/jats:italic>LDH enzyme in terms of low binding energy (\u2212\u20098.91\u2009kcal\/mol) and formed strong hydrogen bond interactions with GLY29, GLY32, THR97, GLY99, PHE100, THR101 and ASN140, amino acids as active sites. In addition, 6 also possessed remarkable binding affinity (\u2212\u20098.53\u2009kcal\/mol) to<jats:italic>Pf<\/jats:italic>LDH by interacting with GLY29, ILE31, ASP53, ILE54, THR97 and THR101.<\/jats:p><\/jats:sec><jats:sec><jats:title>Conclusion<\/jats:title><jats:p>Quercetin is a major active compound responsible for the antimalarial activity of<jats:italic>D. bulbifera<\/jats:italic>and is an inhibitor of<jats:italic>Pf<\/jats:italic>LDH. These findings provide more evidence to support the traditional use of<jats:italic>D. bulbifera<\/jats:italic>for malaria treatment. Structural models of its interactions at the<jats:italic>Pf<\/jats:italic>LDH active site are plausibly useful for the future design of antimalarial agents.<\/jats:p><\/jats:sec>","DOI":"10.1186\/s12906-021-03317-y","type":"journal-article","created":{"date-parts":[[2021,5,18]],"date-time":"2021-05-18T14:02:38Z","timestamp":1621346558000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":41,"title":["Antimalarial properties and molecular docking analysis of compounds from Dioscorea bulbifera L. as new antimalarial agent candidates"],"prefix":"10.1186","volume":"21","author":[{"given":"Prapaporn","family":"Chaniad","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mathirut","family":"Mungthin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Apirak","family":"Payaka","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Parnpen","family":"Viriyavejakul","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chuchard","family":"Punsawad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2021,5,18]]},"reference":[{"key":"3317_CR1","doi-asserted-by":"publisher","first-page":"121","DOI":"10.2147\/JEP.S230636","volume":"11","author":"M Fenta","year":"2019","unstructured":"Fenta M, Kahaliw W. 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