Urease inhibitory potency of Chenopodium quinoa seed extract: LC–ESI–MS/MS, GC–MS/MS analysis, biological evaluations, molecular docking, ADMET property, DFT calculation and PASS prediction

Abstract For millennia, people have been growing Chenopodium quinoa Willd. (CQ) and its seeds have agricultural potential for functional food production. The CQ methanol (CQME) extracts examined this study's phytochemical contents. In LC–ESI–MS/MS analysis of CQME, vanillic acid (VA) was determined as the main component with a 682.61 µg/g extract value. The bioactivities of CQME and VA were examined and compared with standard compounds, and the in-silico studies of VA were also performed on urease. The CQME showed lower PMRA activity than the standards but higher activity in the DPPH˙ scavenging activity. CQME and VA exhibited more effective urease inhibition activity than thiourea. The binding energies of -6.30 kcal/mol were determined for VA in the presence of urease. The antiproliferative and cytotoxic effects of CQME against HEPG2 and HT29 cell lines were determined by MTT assay. According to the pharmacokinetic properties of VA, gastrointestinal absorption and bioavailability scores were observed to be high. The compound's E gap values were calculated as 0.177 eV in DFT calculations. Thus, the bioactivity of CQME and the in-silico capacities of the main component VA will shed light on its inclusion among natural additive products and active use as a supplementary food.