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Three-dimensional quantitative structure-activity relationship (3D-QSAR) of 3-aryloxazolidin-2-one antibacterials.

Abstract：

:Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies for 3-aryloxazolidin-2-one antibacterials were performed using the genetic function approximation algorithm. This study was performed using 60 compounds, in which the QSAR models were developed using a training set of 50 compounds. The in vitro minimum inhibitory concentration (MIC) against Staphylococcus aureus SFCO-1a was used for the study. The predictive ability of the QSAR model was evaluated by using a test set of 10 compounds. The statistical quality of the QSAR models was assessed using statistical parameters r(2), r(2)(cv) (cross-validated r(2)), r(2)(pred) (predictive r(2)) and lack of fit measure (LOF). The results obtained indicate that the antibacterial activity of the 3-aryloxazolidin-2-ones is strongly dependent on electronic factor as expressed by lowest unoccupied molecular orbital energy (LUMO), spatial factor as expressed by density and thermodynamic factors accounted for by molar refractivity and heat of formation. The model is presently being used to design and predict new potent molecules prior to synthesis.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Karki RG,Kulkarni VM

doi

10.1016/s0968-0896(01)00186-9

subject

Has Abstract

pub_date

2001-12-01 00:00:00

pages

3153-60

issue

12

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(01)00186-9

journal_volume

9

pub_type

杂志文章

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