In-silico predicting as a tool to develop plant-based biomedicines and nanoparticles: Lycium shawii metabolites - 27/05/22
Abstract |
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 pen-AgNPs. High cytotoxicity of AgNPs (IC50 62 μg/ml) was observed against HCT116, IC50 was 78 μg/ml for MCF 10 A, and 250 μg/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 anti-cancer 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.
Le texte complet de cet article est disponible en PDF.Graphical Abstract |
Highlights |
• | Lycium shawii Phyto-molecules form AgNPs and suppress microbial infections and cancer. |
• | Promising dual anti-cancer and anti-bacterial effects for the L. shawii extract via CA IX enzyme inhibition. |
• | The in silico approach successfullly predicts and translates to the in vitro efficacy of green synthesized NPs. |
• | Emodin is the lead compound from the L. shawii metabolites as a novel CA IX inhibitor. |
Keywords : Nanoparticles, Antibacterial, Cytotoxicity, In silico, Docking, Carbonic anhydrase IX
Plan
Vol 150
Article 113008- juin 2022 Retour au numéroBienvenue sur EM-consulte, la référence des professionnels de santé.
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