Chemical composition, in vitro bioactivity evaluation, in silico molecular docking and admet study of hypericum scabrum and hypericum triquetrifolium

Abstract

Medicinal plants of the genus Hypericum L. have been widely used in both traditional and contemporary medicine for many years. According to the literature antimicrobial, anti-urease, anticrystallization activities and toxicity studies of petroleum ether, chloroform and methanol extracts from H.scabrum and H. triquetrifolium species have not reported yet. The purpose of this study is to investigate the biological activities of the extracts using in vitro and in silico techniques and to evaluate their chemical composition. The pharmacokinetic characteristics of the substances are also to be ascertained. The results showed that the methanol extracts were rich in total phenolic content. The extracts showed potent antiurease, anti-crystallization and antimicrobial activity. Methanol extracts didn't show toxicity in the normal cell line (L-929). Also, this work used HPLC-DAD to quantitatively assess the amounts of isorhamnetin, rutin, and chlorogenic acid in methanol extracts from both plants. Docking studies were performed with anticholinesterase, urease, cytochrome P450, lipoxygenase, myeloperoxidase, xanthine oxidase and NADPH enzymes and phenolics by using docking program. With a binding affinity of-10.3 kcal/mol, chlorogenic acid docks to the xanthine oxidase enzyme's active site. Rutin binds to the myeloperoxidase enzyme's active site with a binding affinity of-9,9 kcal/mol. With a binding affinity of-9,4 kcal/mol, the isorhamnetin docks to the active site of the myeloperoxidase enzyme. The drug likeness properties of the phenolics were predicted by SwissADME. According to Lipinski's five guidelines, it was found that the compounds didn'nt exhibit mutagenic and hepatotoxic effects. The findings indicate that methanol extracts exhibit biological activities.