Abstract

Natural products continue today, in a never-ending quest, to provide new lead compounds. Yet, the path to a marketed drug involves a long and exhaustive journey through basic research. Interestingly, the use of in silico-based research have reduced the cost and
time needed to bring a drug to the market. In this context, several chemoinformatics studies were conducted for two new diacetylene glycosides, namely Bhutkesoside A and Bhutkesoside B which were isolated from Ligusticopsis wallichiana (DC) (Apiaceae). In silico target prediction and molecular docking revealed that the two compounds are potential uridine-cytidine kinase 2 (UCK2) inhibitors. Thus, they could be envisioned as new leads for cancer associated with UCK2 over expression. To assess the druggabilty of these compounds, their physicochemical properties and ADMET profiles were studied using several integrated web based in silico tools.

Key words: Ligusticopsis wallichiana (DC), bhutkesoside A, bhutkesoside B, in silico pharmacokinetic, uridine-cytidine kinase 2, cancer.