Isolation, structural characterization and in silico molecular docking studies of phytocompounds from Anacardium occidentale roots against selected therapeutic antidiabetic targets

Anacardium occidentale, a member of the Anacardiaceae family, is a tropical plant rich in secondary metabolites, predominantly, polyphenols. The plant is renowned for its diverse pharmacological properties. The present study was undertaken to identify potent antidiabetic phytocompounds present in A. occidentale roots and to evaluate their antidiabetic effects through molecular docking studies involving selected therapeutic antidiabetic targets. The chemical profiling of 80 % methanolic extract of A. occidentale roots (80 % MAO) was carried out by column chromatography using n-hexane, ethyl acetate, and methanol (with varying ratios). This was followed by structural characterization using advanced spectroscopic techniques and HPLC profiling leading to the isolation and identification of gallic acid. Additionally, polyphenols including picein, epicatechin, caffeic acid, taxifolin, ferulic acid, and naringenin were also identified from the extract. Through molecular docking analysis, these compounds were engaged with diabetes-associated molecular targets (6F8F, 6PZ9, 3EEK, 4PYP, 1B2Y, 2QMJ, 3S41, 4MRA 5PZX, 3IOL, 5YCP), underscoring their potential as impactful antidiabetic agents. Hence, it is inferred that it is the synergistic action of these compounds that contributes to the antidiabetic effect of 80 % MAO. This study advocates the utilization of these phytocompounds as potent antidiabetic medications, either as individual entities or as combinatorial therapy with synthetic drugs or phytocompounds themselves, thereby suggesting promising avenues for future research and therapeutic applications.