Use of Quantitative Structure-Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity

被引：9

作者：

Lokwani, Deepak ^{[1
]}

Bhandari, Shashikant ^{[1
]}

Pujari, Radha ^{[2
]}

Shastri, Padma ^{[2
]}

Shelke, Ganesh ^{[2
]}

Pawar, Vidya ^{[1
]}

机构：

[1] AISSMS Coll Pharm, Dept Pharmaceut Chem, Pune 411001, Maharashtra, India

[2] NCCS, Pune, Maharashtra, India

来源：

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY | 2011年 / 26卷 / 03期

关键词：

QSAR; k-nearest neighbour-molecular field analysis (kNN-MFA); ADMET; Anti-cancer; TYROSINE KINASE INHIBITORS; GROWTH-FACTOR RECEPTOR; CELL LUNG-CANCER; PROTEIN-KINASES; EGFR MUTATION; 3D-QSAR; RECOGNITION; ANTAGONISTS; RESISTANCE; GEFITINIB;

D O I：

10.3109/14756366.2010.506437

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

2D and 3D quantitative structure--activity relationship studies have been carried out for establishing a correlation between the structural properties of benzyl urea derivatives and their anti-tumour activities. From this correlation, the new chemical entities were designed, and their activity and absorption, distribution, metabolism, excretion, and toxicity properties were also predicted. Finally, the most promising compounds from these screening were synthesized and biologically evaluated for their anti-cancer properties. Compound 1-(2, 4-dimethylphenyl)-3, 3-dimethyl-1-(2-nitrobenzyl) urea (7d) showed significant anti-proliferative activity (at 100 mu A mu g/mL) in human cancer cell lines-T-cell leukemia (Jurkat J6), myelogenous leukemia (K562), and breast cancer (MCF-7) compared to reference standard 5-flurouracil.</.

引用

页码：319 / 331

页数：13

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