TITLE

QSAR, ADME AND QSTR STUDIES OF SOME SYNTHESIZED ANTI-CANCER 2-INDOLINONE DERIVATIVES

AUTHOR(S)
Rochani, Ankit K.; Suma, B. V.; Kumar, Surendar; Jays, Judy; Madhavan, V.
PUB. DATE
October 2010
SOURCE
International Journal of Pharma & Bio Sciences;Oct-Dec2010, Vol. 1 Issue 4, pPh208
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The present study explores the utility of Quantitative Structure Activity Relationship (QSAR), insilico ADME studies and Quantitative Structure Toxicity Relationship (QSTR) for the established 2- indolinone Lamotrigine Schiff base derivatives. Here, we developed 2D QSAR models for (n=6) 2- indolinone Lamotrigine Schiff base derivatives as cytotoxic agents using the CTC50 values of these compounds obtained by using MTT and SRB bioassay procedure for HEp-2 and DLA cell lines. Multiple regression equations developed using the calculated physicochemical parameters showed that for HEp-2 cell lines, SRB bioassay procedure gave a better correlation between Van der Waals energy, shape flexibility index, surface area and anti-cancer activity (r2>0.95). Similarly for DLA cell lines, MTT bioassay gave better correlation between HOMO (Highest Occupied Molecular Orbital), LogP, molecular refractivity and anti-cancer activity (r2>0.99). Also, the in-silico ADME and QSTR evaluation showed that structural features of 5a compound had better pharmacokinetic and toxicity profile.
ACCESSION #
60103447

 

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