Exploring antidiabetic & antibacterial potential of Ag/MgO-NCs mediated via Ficus auriculata: Experimental and computational analysis

IF 4.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Inorganic Chemistry Communications Pub Date : 2024-11-15 DOI:10.1016/j.inoche.2024.113550

Aayasha Negi , Garima Tamta , Minakshi Pandey , Arif Khan , Mohamed Taha Yassin , Fatimah O. Al –Otibi , Nisha Mehra

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Abstract

This study investigates the antidiabetic and antibacterial potential of Ag/MgO-nanocomposites (NCs) through a combined experimental and computational approach. The Ag/MgO-NCs were synthesized using the methanolic extract of Ficus.auriculata. Experimental characterization techniques including UV–Vis spectroscopy, FTIR, XRD, SEM-EDX, and TEM revealed an average particle size of 21.29 nm. GC–MS analysis identified Oleic acid as the major component (85.71 %). Additionally, the antibacterial efficacy of Ag/MgO-NCs was tested against Escherichia coli, Staphylococcus aureus and Streptococcus typhii showing inhibition zones of up to 16 mm at 800 µg/mL. In vitro antidiabetic studies further demonstrated strong α-amylase and α-glucosidase inhibition with IC₅₀ values of 230.4 µg/mL and 230.16 µg/mL respectively. Computational molecular docking studies revealed a high binding affinity having a docking score −6.353 kcal/mol against maltase-glucoamylase. Moreover, in silico ADMET analysis confirmed the drug-like properties of the NCs. This integrative experimental and computational study highlights the therapeutic potential of Ag/MgO-NCs for diabetes management and bacterial infection control.

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探索通过榕树介导的 Ag/MgO-NCs 的抗糖尿病和抗菌潜力：实验和计算分析

本研究通过实验和计算相结合的方法研究了 Ag/MgO 纳米复合材料（NCs）的抗糖尿病和抗菌潜力。Ag/MgO-NCs 是用榕树的甲醇提取物合成的。实验表征技术包括紫外可见光谱、傅立叶变换红外光谱、XRD、SEM-EDX 和 TEM，结果表明其平均粒径为 21.29 nm。气相色谱-质谱分析确定油酸为主要成分（85.71%）。此外，Ag/MgO-NCs 还对大肠杆菌、金黄色葡萄球菌和伤寒链球菌进行了抗菌效果测试，结果表明，在 800 µg/mL 的浓度下，抑制区可达 16 mm。体外抗糖尿病研究进一步显示了对α-淀粉酶和α-葡萄糖苷酶的强烈抑制作用，IC50 值分别为 230.4 µg/mL 和 230.16 µg/mL。计算分子对接研究显示，该化合物与麦芽糖酶-葡萄糖淀粉酶的结合亲和力很高，对接得分为 -6.353 kcal/mol。此外，硅学 ADMET 分析也证实了 NCs 的类药物特性。这项综合实验和计算研究凸显了 Ag/MgO-NCs 在糖尿病治疗和细菌感染控制方面的治疗潜力。

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来源期刊

Inorganic Chemistry Communications 化学-无机化学与核化学

CiteScore

5.50

自引率

7.90%

发文量

1013

审稿时长

53 days

期刊介绍： Launched in January 1998, Inorganic Chemistry Communications is an international journal dedicated to the rapid publication of short communications in the major areas of inorganic, organometallic and supramolecular chemistry. Topics include synthetic and reaction chemistry, kinetics and mechanisms of reactions, bioinorganic chemistry, photochemistry and the use of metal and organometallic compounds in stoichiometric and catalytic synthesis or organic compounds.