Multitargeted molecular docking study of phytochemicals on hepatocellular carcinoma

Abstract

Hepatocellular carcinoma (HCC) is the fourth major cause of death worldwide, with a global diminishing survival rate of 19%. Irrespective of the advanced therapeutic strategies against this carcinoma, it persists as one of the most challenging diseases. Moreover, the low efficacy of existing treatment stratagem using synthetic drugs against HCC has led to the urgent investigation of natural alternatives that can result in a more efficient treatment with fewer health side effects than their synthetic counterparts. In this study, a total of 1259 phytochemicals were docked against 25 potential HCC protein targets with the help of PyRx, a virtual screening tool software. The pharmacokinetics and drug-like properties of these chemicals were examined through SWISS ADME webserver. Based on their binding affinity against each protein target, only 250 ligands were shortlisted further for toxicity analysis using the web tools ADMETlab 2.0 and Protox II. In accordance with the bioavailability radar and pharmacokinetic profile analysis, only two non-toxic phytochemicals: Sorgolactone and Alectrol, emerged as the most befitting drug candidates against HCC protein targets 6HH1 and 1ZXM, respectively. The findings of this study suggest that these two phytochemicals can be explored and exploited further for their use as potential HCC drug candidates.