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In vitro and In silico Analysis of the Anti-diabetic and Anti-microbial Activity of Cichorium intybus Leaf extracts

阿卡波糖 对接(动物) OPL公司 化学 生物信息学 蛋白质数据库 氯仿 植物化学 醛糖还原酶 乙醇 生物化学 色谱法 有机化学 氢键 医学 护理部 分子 基因
作者
Suganya Ramakrishnamurthy,Singaravelu Ganesan,D. Velmurugan,Prakasarao Aruna
出处
期刊:Current Computer - Aided Drug Design [Bentham Science Publishers]
卷期号:17 (2): 173-186 被引量:2
标识
DOI:10.2174/1573409916666200129100930
摘要

Objective: To screen the selected phytochemicals against diabetes by docking studies in comparison with experimental analysis. Methods: Ethanol crude extract was obtained from the leaves of C.intybus and its chemical compounds were identified using GC- MS. Docking studies were carried out for selected phytochemicals to find the binding affinity and H-bond interaction using Schrodinger suite. Dynamic simulations were carried out for protein-ligand complex up to 50ns using desmond OPLS AA forcefield and α- Amylase and α- Glucosidase assay were carried for the ethanolic extract to infer its inhibition. Results: Four compounds were chosen for induced fit docking based on the docking score and glide energy obtained from GLIDE-XP docking. The compounds were docked with the protein target human aldose reductase (PDB ID: 2FZD) for checking the anti-diabetic nature. The molecular dynamics simulations were carried out for the most favorable compounds and stability was checked during the simulations. The ethanol extract exhibits significant α-amylase and α-glucosidase inhibitory activities with an IC50 value of 38μg and 88μg dry extract, respectively, and well compared with standard acarbose drug. The antimicrobial activity was also carried out for various extracts (Chloroform, Ethyl acetate, and Ethanol) of the same (C. intybus) screened against four selected human pathogens. Compared to other solvent extracts, ethanol and chloroform extracts show better inhibition and their minimal inhibitory concentration (MIC) value has been calculated. Conclusion: In-silico studies and in-vitro studies reveals that C.intybus plant compounds have more potent for treating diabetes
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