Drug-likeness analysis, in silico ADMET profiling of compounds in Kedrostis foetidissima (Jacq.) Cogn, and antibacterial activity of the plant extract.

Abstract

Plants are a treasure trove of bioactive compounds. Kedrostis foetidissima (Jacq.) Cogn. has many important phytoconstituents like cucurbitacins, rutin, and quercitin compounds. Among these compounds, Quercetin-3-O- Rhamnoside (1) has antioxidant, anti-inflammatory, anticancer properties. Rutin (2) has anti-inflammatory, antioxidant, anti-diabetic, anti-microbial, antiviral properties, 7, 10-Hexa decadienoic acid methyl ester (3) has anti-inflammatory, antioxidant, hypocholesterolemia and anticancer activities. Docosanoic acid (4) has antioxidant, α-Glucosidase inhibitory activity. 3,7,11,15-Tetra methyl hexa decan-1-ol (5) has antiviral properties. Cucurbitacin-B (6) has antipyretic, analgesic, anti-inflammatory, antimicrobial, and antitumor activities. Performance of experimental studies on phytochemicals become more difficult as the availability of compounds in small quantities, hence the computational methods becomes important for drug discovery. Based on their biological activity, compounds 1-6 were tested for in silico ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiling and drug-likeness properties using the Swiss ADME online web server and the pkCSM server. All the studied compounds obey Lipinski's rule of five except compounds 1 and 2 with two and three violations each. The entire selected compounds have a good bioavailability score in the recommended range of 0 to 1. Compound 4 has high (0.85) and compounds 1 and 2 have low (0.17) oral bioavailability scores. All the selected compounds from Kedrostis foetidissima have strong pharmacological activities. Supporting this, the selected plant methanol extracts of leaf, stem callus, and tuber have shown well in vitro antibacterial activity against Bacillus subtilis, Escherichia coli, and Proteus vulgaris. Therefore, these compounds may be developed into drug molecules with additional clinical research.