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A quantitative structure-activity relationship (QSAR) study on a few series of potent, highly selective inhibitors of nitric oxide synthase.
Indian J Biochem Biophys ; 2014 Feb; 51(1): 29-36
Article in English | IMSEAR | ID: sea-154228
ABSTRACT
QSAR study was performed on a series of 1,2-dihydro-4-quinazolinamines, 4,5-dialkylsubstituted-2-imino-1,3-thiazolidine derivatives and 4,5-disubstituted-1,3-oxazolidin-2-imine derivatives studied by Tinker et al. [J Med Chem (2003), 46, 913-916], Ueda et al. [Bioorg Med Chem (2004) 12, 4101-4116] and Ueda et al. [Bioorg Med Chem Lett (2004) 14, 313-316], respectively, as potent, highly selective inhibitors of inducible nitric oxide synthase (iNOS). The iNOS inhibition activity of the whole series of compounds was analyzed in relation to the physicochemical and molecular properties of the compounds. The QSAR analysis revealed that the inhibition potency of the compounds was controlled by a topological parameter 1v (Kier’s first order valence molecular connectivity index), density (D), surface tension (St) and length (steric parameter) of a substituent. This suggested that the drug-receptor interaction predominantly involved the dispersion interaction, but the bulky molecule would face steric problem because of which the molecule may not completely fit in active sites of the receptor and thus may not have the optimum interaction.
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Full text: Available Index: IMSEAR (South-East Asia) Main subject: Oxazoles / Quantitative Structure-Activity Relationship / Enzyme Inhibitors / Nitric Oxide Synthase Type II / Thiazolidines Language: English Journal: Indian J Biochem Biophys Year: 2014 Type: Article

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Full text: Available Index: IMSEAR (South-East Asia) Main subject: Oxazoles / Quantitative Structure-Activity Relationship / Enzyme Inhibitors / Nitric Oxide Synthase Type II / Thiazolidines Language: English Journal: Indian J Biochem Biophys Year: 2014 Type: Article