|
17.
QSAR
studies on trans-3, 4’-bispyridinylethylenes as a potent andfþfnovel
inhibitor of protein kinase B (PKB) having inhibitory action against
myeloma cells
Shubhanjali Shuklab*, Pankaj kumara, N.S.H.N.
Moorthya, S.K. Shrivastavab, P.Trivedia,
R.S. Srivastavab
a. CADD Laboratory, School of Pharmaceutical Sciences,
RGTU, Bhopal, India
b. Department of pharmaceutics, B.H.U., Varanasi
E-mail:
shubpharma@rediffmail.com
Abstract.
A series of trans-3, 4’-bispyridinylethylenes as potent and
novel inhibitor of protein kinase B (PKB) having inhibitory
action against tumor cells had been taken for QSAR study. A
predictive QSAR model was obtained by using partial least square
(PLS) regression method and its predictive power was validated
by internal (leave one out method) and external (test set)
validation. The best QSAR model was selected, having correlation
coefficient (r) = 0.87, standard error of estimation (SEE) =
0.54 and Standard Error of Squared cross-correlation coefficient
(q2_se) 0.67. The regression analysis demonstrated
that the topological parameter (T_T_N_4, T_C_C_5) and
electrotoplogical parameters (SaaaCE-index, SsNH2E- index) are
important for anti-cancer activity of trans-3,
4’-bispyridinylethylenes derivatives.
KEYWORDS:
QSAR, trans-3, 4’-bispyridinylethylenes, PKB inhibitors, Leave
one out method, topological parameters.
<<< |
