TITLE

PM3-Based Study of Cyclam and their Complexes

AUTHOR(S)
Khan, Mohd. Adil; Khan, S. A.; Singh, P. P.
PUB. DATE
April 2010
SOURCE
International Journal of ChemTech Research;Apr2010, Vol. 2 Issue 2, p996
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Six QSAR models of a series of cyclam & bicyclam derivatives have been developed using Heat of Formation, Molar Refractivity, Total Energy, Conformation Minimum Energy, Log P, Molecular Weight and Valence Connectivity Index (order 0, standard) descriptors. The analysis of variance (ANOVA) has been estimated using F-value, P-value and R.S.S. parameters. The correlation coefficient values are above 0.80. Overall best QSAR model is given by combination of Conformation Minimum Energy as first descriptor, LogP as second descriptor, Molecular Weight as third descriptor and Valence Connectivity Index (order 0, standard) as fourth descriptor. It has been noticed that N-substituted derivatives of cyclam & bicyclam compounds are more effective as compared to unsubstituted compounds. 15 new derivatives of bicyclam have been identified and their cytotoxic activities have been predicted with the help of best QSAR model. The proposed new compounds appear to have better cytotoxic effect.
ACCESSION #
51924395

 

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