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Quantitative Structure–Activity Relationship of Organosulphur Compounds as Soybean 15‐Lipoxygenase Inhibitors Using CoMFA and CoMSIA
Author(s) -
Caballero Julio,
Fernández Michael,
Coll Deysma
Publication year - 2010
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2010.01039.x
Subject(s) - steric effects , quantitative structure–activity relationship , similarity (geometry) , chemistry , lipoxygenase , molecular model , stereochemistry , computational biology , computational chemistry , biochemistry , enzyme , biology , computer science , artificial intelligence , image (mathematics)
Three‐dimensional quantitative structure–activity relationship studies were carried out on a series of 28 organosulphur compounds as 15‐lipoxygenase inhibitors using comparative molecular field analysis and comparative molecular similarity indices analysis. Quantitative information on structure–activity relationships is provided for further rational development and direction of selective synthesis. All models were carried out over a training set including 22 compounds. The best comparative molecular field analysis model only included steric field and had a good Q 2 = 0.789. Comparative molecular similarity indices analysis overcame the comparative molecular field analysis results: the best comparative molecular similarity indices analysis model also only included steric field and had a Q 2 = 0.894. In addition, this model predicted adequately the compounds contained in the test set. Furthermore, plots of steric comparative molecular similarity indices analysis field allowed conclusions to be drawn for the choice of suitable inhibitors. In this sense, our model should prove useful in future 15‐lipoxygenase inhibitor design studies.