Analysis of surface area features of structurally diverse molecules for Bcr/Abl kinase inhibitory activity and antiproliferative activity

作者：Moorthy N S Hari Narayana^*; Karthikeyan C; Manivannan E; Trivedi P

来源：Medicinal Chemistry Research, 2014, 23(5): 2622-2632.

DOI：10.1007/s00044-013-0852-5

• Bcr/Abl kinase
• K562 cancer cell lines
• Antiproliferative activity
• QSAR
• TPSA

In the present investigation, structurally different compounds possessing Bcr/Abl kinase inhibitory activity and antiproliferative activity against K562 cell lines were used for the structural analysis. The significant QSAR models developed were validated by internal and external validation techniques. The contributed descriptors explain that the hydrophobic and polar properties on the van der Waals surface of the molecules determine the activities of the molecules. The correlations developed between the TPSA, logP and activities showed that the compounds have increased TPSA values possessed better Bcr/Abl kinase inhibitory activity, while those compounds have moderate logP values. Higher logP values containing compounds have less Bcr/Abl kinase inhibitory activity and moderate antiproliferative activity on K562 cancer cell lines.

• 出版日期2014-5