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Structure-activity correlation study of HIV-1 inhibitors: Electronic and molecular parameters

✍ Scribed by Supa Hannongbua; Luckhana Lawtrakul; Jumras Limtrakul

Publisher
Springer Netherlands
Year
1996
Tongue
English
Weight
566 KB
Volume
10
Category
Article
ISSN
0920-654X

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✦ Synopsis

Quantitative structure-activity relationships (QSARs) for 40 HIV-1 inhibitors, 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine and its derivatives, were studied. Fully optimized geometries, based on the semiempirical AM1 method, were used to calculate electronic and molecular properties of all compounds. In order to examine the relation between biological activities and structural properties, multiple linear regression models were employed. A suitable QSAR model was obtained, showing not only statistical significance, but also predictive ability. The significant molecular descriptors used were atomic charges of two substituted carbon atoms in the thymine ring, hydration energies and molar refractivities of the molecules. These descriptors allowed a physical explanation of electronic and molecular properties contributing to HIV-I inhibitory potency.

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## Ž . Genetic algorithms GAs have been proven to be very useful in data analysis and can be applied as a very powerful Ž . technique in quantitative structure-activity relationship QSAR analysis. QSAR based on GAs allows the construction of models competitive with or superior to standard methods;