Theoretical Studies of Substituted N-(1H-Benzimidazol-2ylmethyl)-5,6,7,8-Tetrahydro-8-Quinolinamines as CXCR4 Antagonists: QSAR Approach

Mukesh C Sharma

Abstract

To identify the essential structural requirements in 2D chemical space for the modulation of the CXCR4 antagonists of Substituted N-(1H-benzimidazol-2ylmethyl)5,6,7,8-tetrahydro-8-quinolinamines. The statistically significant model showed an internal predictive power of 81 % and a predictivity for the external test set of about 79%. It reveals that carbon chain connected should be directly attached with benzimidazole ring for maximal determining activity. Three QSAR models were developed for substituted tetrahydro-8-quinolinamines derivatives based on theoretical molecular descriptors calculated solely from the structures of substituted tetrahydro-8-quinolinamines compounds. The QSAR results showed satisfactory statistical quality.