Department of Medical Physics, Anna University, Chennai-600025, Tamil Nadu, India.
CAS in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai- 600025, India.
Curr Comput Aided Drug Des. 2021;17(2):173-186. doi: 10.2174/1573409916666200129100930.
To screen the selected phytochemicals against diabetes by docking studies in comparison with experimental analysis.
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.
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.
In silico studies and in vitro studies reveals that C. intybus plant compounds have more potent for treating diabetes.
通过与实验分析比较，对接研究筛选针对糖尿病的选定植物化学物质。
从 C.intybus 的叶子中获得乙醇粗提物，并使用 GC-MS 鉴定其化学化合物。使用 Schrodinger 套件进行对接研究，以找到选定植物化学物质的结合亲和力和氢键相互作用。使用 Desmond OPLS AA 力场对蛋白-配体复合物进行长达 50ns 的动力学模拟，并进行了乙醇提取物的α-淀粉酶和α-葡萄糖苷酶测定，以推断其抑制作用。
根据 GLIDE-XP 对接获得的对接得分和滑行能，选择了四种化合物进行诱导契合对接。将化合物与蛋白质靶标人醛糖还原酶（PDB ID：2FZD）对接，以检查其抗糖尿病性质。对最有利的化合物进行了分子动力学模拟，并在模拟过程中检查了稳定性。乙醇提取物对α-淀粉酶和α-葡萄糖苷酶均表现出显著的抑制活性，IC50 值分别为 38μg 和 88μg 干提取物，与标准阿卡波糖药物相当。还对同一（C.intybus）的各种提取物（氯仿、乙酸乙酯和乙醇）进行了抗四种选定人类病原体的抗菌活性筛选。与其他溶剂提取物相比，乙醇和氯仿提取物表现出更好的抑制作用，并计算了它们的最小抑菌浓度（MIC）值。
体内研究和体外研究表明，C.intybus 植物化合物在治疗糖尿病方面具有更强的功效。
