Computational screening of potential ulcer inhibitors from Moringa olefera Lam. leaves

The genus Moringa Adans. comprises 13 species, of which Moringa oleifera Lam. native to India and cultivated across the world. Moringa is a well valued plant that is cultivated in tropical environments. It is well known for its nutritional values and ability to attack many diseases. This study explores the ulcer inhibiting ability of Moringa olefera via in-silico method. The chemical contents of Moringa olefera were revealed though GC-MS experiment. The molecules found in the plant were subjected to ulcer screening using molecular docking method. The molecular docking result showed that Kaempferol (-6.6 kcal mol-1, -10.7 kcal mol-1) and Catechin (-6.6 kcal mol-1, -10.5 kcal mol-1) gave very good docking scores in 2 ulcer proteins, Helicobacter pylori adhesin HopQ type I (PBD 6gbg) and Protein HP1028 from the human pathogen Helicobacter pylori lipocalin family (PDB 4inn), the results even surpassed the control drug Omeprazole which gave binding scores of (-6.6 kcal mol-1, -9.1 kcal mol-1) in the two proteins respectively. Absorption, distribution, metabolism elimination and toxicity (ADMET) screening were undertaken on omeprazole, Kaempferol and Catechin to ascertain their drug properties. The result showed that the compounds are good drug lead candidates for the inhibition of ulcer wounds in human. None of the compounds violated the Lipinski’s rule of five. To define the reactivities of the compounds towards the proteins, density functional theory calculations were performed, the results showed very values of quantum chemical parameters in all the compounds indicating that the transfer of electrons between them and the proteins would be easy and this aids reactivity and function ability of chemical compounds as drugs.