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A 3D-QSAR Study Of Some Substituted Napthols As 5-Lipoxygenase Inhibitors

Author(s): R Wanare, M Arockia Babu, S.G Kaskhedikar

In the present study, we have performed a three dimensional quantitative structure activity relationship study on two series of substituted naphthols as lipoxygenase inhibitors.Various physicochemicalparameters were calculated using Cerius2 molecular modeling software. Quantitative structure activity relationship models were generated for lipoxygenase inhibitory activity usingstepwise multiple regression and genetic function approximation analysis. Statistically significant models were obtained in both the series, series 1 having 15 compounds gave r2 value as 0.818, whereas, with series 2 with 38 compounds, gave r2 value as 0.857. The studies indicated that in series 1 the activity is dependent on thermodynamic and electronic descriptors. However, in series 2 the shape and electronic descriptors dominated the influence on the activity. Cross validation was performed using the leave-one-out method. The so obtained and validated models bring important structural insight to aid the design of novel 5-lipoxygenase inhibitors prior totheir synthesis.


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