In-silico predicting as a tool to develop plant-based biomedicines and nanoparticles: Lycium shawii metabolites

Introduction and purpose: In silico approach helps develop biomedicines and is useful for exploring the pharmacology of potential therapeutics using computer-simulated models. In vitro assays were used to determine the anti-microbial and cytotoxic efficacies of silver nanoparticles (AgNPs) synthesized with the shrub Lycium shawii. Methods: In silico predicting was performed to assess the L. shawii metabolites identified using QTOF-LCMS for their pharmacological properties. L. shawii mediated AgNPs were synthesized and characterized (FTIR, TEM, SEM, DLS and EDX). The anti-bacterial efficacies of L. shawii extract, AgNPs, and penicillin-conjugated AgNPs (pen-AgNPs) were determined. The cytotoxicity of the AgNPs was measured against colorectal cancer cell line (HCT116), normal breast epithelium (MCF 10 A), and breast cancer cell line (MDA MB 231). Results and discussion: Five molecules (costunolide, catechin, emodin, lyciumaside, and aloe emodin 11-O-rhamnoside) were detected in the L. shawii extract. AgNPs (69 nm) were spherical with crystallographic structure. All three agents prepared showed inhibitory activity against the tested bacteria, the most efficacious being penAgNPs. High cytotoxicity of AgNPs (IC50 62 mu g/ml) was observed against HCT116, IC50 was 78 mu g/ml for MCF 10 A, and 250 mu g/ml for MDA MB 231, of which cells showed apoptotic features under TEM examination. The in silico approach indicated that the carbonic anhydrase IX enzyme was the target molecule mediating anticancer and anti-bacterial activities and that emodin was the metabolite in action. Conclusions: Combining in vitro studies and in silico molecular target prediction helps find novel therapeutic agents. Among L. shawii metabolites, emodin is suggested for further studies as an agent for drug development against pathogenic bacteria and cancer.

Automated summary

In this study, a combination of in vitro experiments and in silico modeling was used to evaluate the pharmacological properties and antibacterial activities of silver nanoparticles synthesized with the shrub Lycium shawii. The results showed that emodin, one of the metabolites identified in the L. shawii extract, exhibited significant anticancer and antibacterial activities, suggesting its potential as a therapeutic agent for drug development.