Computer Models on Bioactive Compounds

PPAR gamma agonists (N-(2-benzoyl phenyl) -L-tyrosine
derivatives) to probe their Structure Activity
Relationship CoMFA was successful in developing a good
statistical quality (r2, q2). Advantage of this 3D-
QSAR model is to predict the mechanism of action of
additional, untested members of series. CoMFA and B.E.
model studies been carried out to explore the steric
requirements around the pheromone based analogs to
test with various substituents. It has been showed
that Et, Bu, Ph are inactive due to steric
requirements is not tolerated at ring carbon. Good
correlation have been obtained between expt. vs
predicted B.E. shows present model been better
validated. Comparative studies on hydrated DNA base
stacked and h-bonded base pair been studied. It is
concluded that stacked pair hydrates better than DNA
base pair.