Molecular topology and pharmacological action: A QSAR study of tetrazoles using topological information content (IC)

S. C. Basak, S. K. Ray, C. Raychaudhury

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The information-theoretic topological indices, information content (IC) and structural information content (SIC), developed by the application of information theory on the non-hydrogen depleted total molecular graph (linear or multigraph) were successfully applied for the quantitative correlation of physicochemical as well as pharmacological properties of diverse series of bioactive compounds like drugs and toxic agents. The sensitivity of the topological indices to structural alterations by molecular manipulations and/or change in bonding order signifies applicability of such parameters in QSAR studies. In the present study, IC was successfully applied in the quantitative correlation and prediction of convulsive dose (CD) and diazepam antagonizing potency (I50) of tetrazoles. The similarity in correlation of IC (r=0.9932) and CD (r=0.9928) values indicates that convulsion and diazepam antagonism are guided by analogous molecular (steric) mechanisms.

Original languageEnglish (US)
Pages (from-to)145-146
Number of pages2
JournalIRCS Medical Science
Volume10
Issue number2
StatePublished - Jan 1 1982

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