3D-QSPR OF BLOOD BRAIN BARRIER TRANSPORT FOR H₂ RECEPTOR ANTAGONIST BY USING COMFA AND EVA METHOD

AIM: To built the model of blood brain barrier transport of 21 H₂ receptor antagonists.METHODS AND RESULTS: The model was built by CoMFA (comparative molecular field analysis) and EVA (eigen values) method. Both CoMFA and EVA gave significant relationships with high cross-validation correlation. The CoMFA model yielded a cross-validation 0.625 of r²_cv, conventional r² of 0.893, F_3,17=47.270, and SE (Standard Error)=0.254; the statistical parameters for the EVA model are 0.697 of r²_cv, conventional r² of 0.922, F_3,17=67.766, SE (Standard Error)=0.203. CONCLUSION: The results showed that EVA model and CoMFA model have good predictive ability, but the EVA model showed higher predictive ability than the CoMFA model because it can exactly describe all properties of the molecule and is independent of the molecular alignment rule.