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A quantitative structure-activity relationship study on some HIV-1 protease inhibitors using molecular connectivity index.

Abstract：

:A quantitative structure-activity relationship (QSAR) study has been made on two different series of tetrahydropyrimidinones acting as HIV-1 protease inhibitors. A structural parameter, the first order valence molecular connectivity index ((1)chi(v)), has been used to account for the variation in the activity. The protease inhibition activity as well as the antiviral potency of the compounds are found to be significantly correlated with (1)chi(v) of P(2)/P(2') substituents attached to the two nitrogens N1 and N3, suggesting that substituents containing less electronegative and more saturated atoms, meaning thereby the less polar or more hydrophobic substituents, will be more advantageous. Further, if P(2) and P(2') are dissimilar, the former is found to be more effective than the latter. This difference is attributed to a conformational change in the enzyme that may be more favorable to P(2) binding than to P(2') binding.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Gayathri P,Pande V,Sivakumar R,Gupta SP

doi

10.1016/s0968-0896(01)00210-3

subject

Has Abstract

pub_date

2001-11-01 00:00:00

pages

3059-63

issue

11

eissn

0968-0896

issn

1464-3391

pii

S0968089601002103

journal_volume

9

pub_type

杂志文章

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