Topological Descriptors in Modeling the HIV Inhibitory Activity of 2-Aryl-3- pyridyl-thiazolidin-4-ones

Author(s): Y. S. Prabhakar, R. K. Rawal, M. K. Gupta, V. Raja Solomon, S. B. Katti.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 8 , Issue 5 , 2005

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Abstract:

The HIV-1 RT inhibitory activity of 2-(2,6-dihalophenyl)-3-(substituted pyridin-2-yl)-thiazolidin- 4-ones has been analyzed with different topological descriptors obtained from DRAGON software. Here, simple topological descriptors (TOPO), Galvez topological charge indices (GVZ) and 2D autocorrelation descriptors (2DAUTO) have been found to yield good predictive models for the activity of these compounds. The correlations obtained from the TOPO class descriptors suggest that less extended or compact saturated structural templates would be better for the activity. The participating GVZ class descriptors suggest that they have same degree of influence on the activity. In 2DAUTO class, the large participation of descriptors of lags seven and three indicate the association of activity information with the seven and three centered structural fragments of these compounds. The physicochemical weighting components of these descriptors suggest homogeneous influence of mass, volume, electronegativity and/ or polarizability on the activity.

Keywords: (dihalophenyl)-(substituted pyridin-yl)-thiazolidin-ones, hiv rt, combinatorial protocol in multiple linear regressions (cp-mlr), dragon topological descriptors, qsar study

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Article Details

VOLUME: 8
ISSUE: 5
Year: 2005
Page: [431 - 437]
Pages: 7
DOI: 10.2174/1386207054546531
Price: $58