Chemical profiles, in silico pharmacokinetic and toxicity prediction of bioactive compounds from Boesenbergia rotunda

In Indonesia, Boesenbergia rotunda, also referred to as Temu kunci. According to earlier research, B. rotunda is a rich source of flavonoids and other phenolic compounds. Extensive research is required to examine the chemical profiles of indigenous plants and analyze medicinal properties from extracts of B. rotunda. Thus, a phytochemical investigation is conducted on the extracts of B. rotunda and two recognized flavonoids, pinostrobin (1) and pinocembrin (2), were isolated from extracts of B. rotunda utilizing a variety of chromatographic methods. The structures are determined using the FTIR, and HPLC, ¹H and ¹³C NMR data and comparison with published literature. The Physicochemical, pharmacokinetic, and toxicity prediction of substances (pKCSM) online tool was also used in this work to estimate the pharmacokinetic and toxicity potencies of pinostrobin and pinocembrin. The pKCSM prediction indicates that pinocembrin and pinostrobin have good pharmacokinetic characteristics and lack the potential to be hepatotoxic or mutagenic substances. Both pinostrobin and pinocembrin have low level lethal dosage values (LD50) of 2000 mol/kg. However, more investigation is still required to validate these hypotheses.