对接(动物)
化学
数量结构-活动关系
细胞毒性
体外
立体化学
IC50型
药理学
组合化学
肺癌
生物化学
生物
医学
肿瘤科
护理部
作者
Dharmendra Kumar Yadav,Komal Kalani,Feroz Khan,Santosh Kumar Srivastava
出处
期刊:Medicinal Chemistry
日期:2013-10-01
卷期号:9 (8): 1073-1084
被引量:36
标识
DOI:10.2174/1573406411309080009
摘要
For the prediction of anticancer activity of glycyrrhetinic acid (GA-1) analogs against the human lung cancer cell line (A-549), a QSAR model was developed by forward stepwise multiple linear regression methodology. The regression coefficient (r2) and prediction accuracy (rCV2) of the QSAR model were taken 0.94 and 0.82, respectively in terms of correlation. The QSAR study indicates that the dipole moments, size of smallest ring, amine counts, hydroxyl and nitro functional groups are correlated well with cytotoxic activity. The docking studies showed high binding affinity of the predicted active compounds against the lung cancer target EGFR. These active glycyrrhetinic acid derivatives were then semi-synthesized, characterized and in-vitro tested for anticancer activity. The experimental results were in agreement with the predicted values and the ethyl oxalyl derivative of GA-1 (GA-3) showed equal cytotoxic activity to that of standard anticancer drug paclitaxel. Keywords: 18β-glycyrrhetinic acid, QSAR, Docking, Drug likeness, Human lung cancer (A-549), in-vitro cytotoxicity.
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