Natural Products in Gambeya lacourtiana (Sapotaceae): Identification, In Vitro Cytoxicity, and Deep Learning‐Based Pharmacokinetic Prediction

ABSTRACT Cancer is a leading cause of death worldwide, and chemotherapy is facing challenges ranging from side effects, selectivity, and resistance. Molecules from nature are a prolific source of anticancer molecules. This study aimed to discover new anticancer molecules from Gambeya lacourtiana stem bark extract using in vitro assays. Complete assignment of the NMR data of 3, 5, 7, 3 ' , 5 ' ‐pentahydroxy‐4 ' ‐methoxyflavane or 4 ' ‐methoxyepigallocatechin ( 1 ) isolated from the stem bark of G. lacourtiana along with (‐)‐epicatechin ( 2 ), β ‐amyrin pentanoate ( 3 ), α ‐amyrin acetate ( 4 ), lupeol acetate ( 5 ), taraxerol ( 6 ), 28‐hydroxyl‐3 β ‐amyrin ( 7 ), euscaphic acid ( 8 ), betulinic acid ( 9 ), chondrillasterol ( 10 ), and 3‐ O ‐ β ‐D‐glucopyranosyl chondrillasterol ( 11 ) was achieved. Structures were elucidated by the interpretation of their NMR and spectrometric data in conjunction with literature data. In vitro cytotoxicity carried out on isolates toward CCRF‐CEM revealed only compound 1 to be moderately cytotoxic (IC 50 = 29.45 µg/mL). PASS analysis suggested that the isolated compounds had antineoplastic, antiproliferative, anti‐inflammatory, hepatoprotective, chemopreventive, membrane integrity agonist, mucomembranous protector, insulin promoter, fibrinolytic, and antioxidant effects. In addition, isolates were projected to treat hepatic disorders, leishmaniasis, wounds, proliferative diseases, capillary fragility, hypercholesterolemia, influenza, eczema, and leukemia. Predictions on its inhibition of testosterone 17 β ‐dehydrogenase (NADP+), a key enzyme involved in androgen metabolism, corroborate the use of this plant traditionally to solve reproductive health issues.