Chemical Constituents from Uapaca guineensis (Phyllanthaceae), and the Computational Validation of Their Antileishmanial and Anti-inflammatory Potencies

From the chemical investigations of root bark Uapaca guineensis, nine distinct compounds (1–9) have been isolated and characterized as lupeol, betulin, betulinic acid, β-amyryl acetate, physcion, quercetin, rutin, β-sitosterol, β-sitosterol-3-O-β-D-glucopyranoside, respectively. The structures all established using their NMR data well comparison those with ones reported in literature. Interestingly, to best our knowledge, except for lupane-type triterpenoids (1–3) 4 9, other are first time from this genus. Since plant is widely used treatment skin diseases, leishmaniasis inflammatory antileishmanial anti-inflammatory potencies computationally validated through ability inhibit receptors 1QCC 2XOX (for studies) 6Y3C 1CX2 studies). Furthermore, ADMET studies done evaluate drug-likeness. Results demonstrate that showed a better affinity both receptors’ binding sites than standard drugs miltefosine aspirin. Moreover, would not cause addiction when lead molecules whereas, aspirin predicted violate BBB over long term usage drug. This study gives additional information on chemistry U. guineensis its classification potential source good leads development potent drugs.