Biological activity spectra of the main phytochemicals of Silybum marianum L. Gaertn. by in silico study

Abstract

The main objective of bioinformatics is to augment the perception of biological data. Bioinformatics gains information from computer analysis of biological practices. Biologically active principles have both pharmaceutical and adverse effects on the organisms. PASS (Prediction of Activity Spectra for Substances) software is used to estimate the general efficacy and safety of the phytochemicals. PASS simultaneously predicts several hundreds of biological activities of natural and synthetic chemical compounds. The average precision of prediction is about 90%. The extract from the seed of Silybum marianum contains silymarin, which is a complex mixture of polyphenolic molecules, including seven closely related flavonolignans, namely, silybin A, silybin B, isosilybin A, isosilybin B, silychristin, isosilychristin, silydianin and one flavonoid namely taxifolin. Silymarin has been used to treat various hepatic diseases, including chronic and acute liver diseases in canines and felines. It is used as a nutritional supplement to treat liver diseases and toxicities and prevent certain cancers in companion animals. In the present study, the main phytochemicals reported from Silybum marianum L. Gaertn. were subjected to in-silico evaluation using PASS software. The methods, biological activity spectra and significance of the in-silico study are discussed. Keywords: Efficacy, In Silico, PASS, Phytochemicals, Silybum marianum, Toxicity