Aayasha Negi , Garima Tamta , Minakshi Pandey , Arif Khan , Mohamed Taha Yassin , Fatimah O. Al –Otibi , Nisha Mehra
{"title":"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","authors":"Aayasha Negi , Garima Tamta , Minakshi Pandey , Arif Khan , Mohamed Taha Yassin , Fatimah O. Al –Otibi , Nisha Mehra","doi":"10.1016/j.inoche.2024.113550","DOIUrl":null,"url":null,"abstract":"<div><div>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 IC<sub>50</sub> 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.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113550"},"PeriodicalIF":4.4000,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring antidiabetic & antibacterial potential of Ag/MgO-NCs mediated via Ficus auriculata: Experimental and computational analysis\",\"authors\":\"Aayasha Negi , Garima Tamta , Minakshi Pandey , Arif Khan , Mohamed Taha Yassin , Fatimah O. Al –Otibi , Nisha Mehra\",\"doi\":\"10.1016/j.inoche.2024.113550\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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 IC<sub>50</sub> 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.</div></div>\",\"PeriodicalId\":13609,\"journal\":{\"name\":\"Inorganic Chemistry Communications\",\"volume\":\"171 \",\"pages\":\"Article 113550\"},\"PeriodicalIF\":4.4000,\"publicationDate\":\"2024-11-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganic Chemistry Communications\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1387700324015405\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganic Chemistry Communications","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1387700324015405","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Exploring antidiabetic & antibacterial potential of Ag/MgO-NCs mediated via Ficus auriculata: Experimental and computational analysis
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.
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.