Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
Department of Botany & Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
Biomed Pharmacother. 2022 Jun;150:113008. doi: 10.1016/j.biopha.2022.113008. Epub 2022 Apr 27.
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.
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).
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 (IC 62 μg/ml) was observed against HCT116, IC 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.
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.
计算方法有助于开发生物医学，并可用于通过计算机模拟模型探索潜在治疗药物的药理学。本研究使用体外测定法来确定用灌木枸杞属（Lycium shawii）合成的银纳米粒子（AgNPs）的抗微生物和细胞毒性功效。
通过 QTOF-LCMS 鉴定出的枸杞属代谢产物，采用计算方法预测其药理性质。枸杞属介导的 AgNPs 被合成并进行了表征（FTIR、TEM、SEM、DLS 和 EDX）。测定了枸杞属提取物、AgNPs 和青霉素结合的 AgNPs（pen-AgNPs）的抗菌功效。AgNPs 的细胞毒性通过测定对结直肠癌细胞系（HCT116）、正常乳腺上皮细胞（MCF 10A）和乳腺癌细胞系（MDA MB 231）的影响来评估。
在枸杞属提取物中检测到 5 种分子（土木香内酯、儿茶素、大黄素、枸杞酰胺和芦荟大黄素 11-O-鼠李糖苷）。AgNPs（69nm）呈球形，具有结晶结构。所制备的三种制剂均对测试的细菌表现出抑制活性，最有效的是 pen-AgNPs。AgNPs 对 HCT116 具有高细胞毒性（IC 62μg/ml），对 MCF 10A 的 IC 为 78μg/ml，对 MDA MB 231 的 IC 为 250μg/ml，TEM 检查显示这些细胞具有凋亡特征。计算方法表明，碳酸酐酶 IX 酶是介导抗癌和抗菌活性的靶分子，大黄素是作用中的代谢产物。
结合体外研究和计算分子靶标预测有助于寻找新型治疗剂。在枸杞属代谢产物中，建议对大黄素进行进一步研究，作为针对病原菌和癌症的药物开发的候选药物。
