Development of a computational approach to predict blood-brain permeability on anti-viral Nucleoside Analogues

作者：Bayat Z^*; Movaffagh J; Noruzi S

来源：Russian Journal of Physical Chemistry, 2011, 85(11): 1923-1930.

DOI：10.1134/S0036024411110021

• blood-brain
• nucleoside analogues
• quantitative structure-activity relationship
• (QSAR)
• DFT
• GA-MLR

The usefulness of the quantum chemical descriptors, calculated at the level of the DFT and HF theories using 6-31G* basis set for QSAR study of anti-viral Nucleoside Analogues drugs was examined. The QSAR model developed contributed to a mechanistic understanding of the investigated biological effects. Biological activities contain the logarithm of the ratio of the steady-state concentration of a compound in the brain to in the blood, logBB. A multi-parametric equation containing maximum five descriptors at HF/6-31G* and four descriptors at B3LYP/6-31G* method with good statistical qualities (R (max) = 0.988, R (max) (2) = 0.977 at HF/6-31G* and R (max) = 0.996, R (max) (2) = 0.991 at B3LYP/6-31G*) was obtained by Multiple Linear Regression (MLR) using stepwise method. Also, GA-MLR regression (GA-genetic algorithm) was used to model the structure-activity relationships.

• 出版日期2011-11