Virtual prediction of fava bean (Vicia faba L.) active compounds to inhibit G6PD enzyme activity

Glucose-6-phosphate dehydrogenase (G6PD) deficiency is the most common hereditary enzyme defect in humans, caused by a mutation X-linked gene encoding G6PD. The G6PD plays an important role to produced reducing agents which maintain reduced glutathione through pentose phosphate pathway. On ingestion of Faba Bean (Vicia faba L.), vicine and convicine are hydrolyzed β -glucosidase divicine isouramil can cause acute hemolytic anemia patients with deficiency. This study aims determine molecular mechanism bioactive compounds from fava beans as inhibitor human Canton activity silico approach. Screening for toxic V. was carried out using Swiss ADME. Molecular docking performed identify interaction binding Canton. Dobutamine hydrochloride used negative control ligand. result ADME screening showed that were not qualified Lipinski rules five. Docking analysis demonstrated similar compared ligand bound canton allosteric sites shift position NADP+, suggesting these interrupt NADP+ produce NADPH. affinity (-7.0 kcal/mol) lower than dobutamine (-6.9 kcal/mol), while higher (-6.5 kcal/mol). Accordingly, this pointed have potential activity. Further, vivo vitro studies needed confirm research.