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Title: A quantitative structure-activity relationship (QSAR) study on a few series of potent, highly selective inhibitors of nitric oxide synthase
Authors: Bharti, Vishwa Deepak
Gupta, Satya P
Kumar, Harish
Keywords: Nitric oxide;Nitric oxide synthase;Nitric oxide synthase inhibitors;QSAR study;4,5-Dialkylsubstituted 2-imino-1,3-thiazolidine derivatives;4,5-Disubstituted-1,3-oxazolidin-2-imine derivatives;1, 2-Dihydro-4-quinazolinamines
Issue Date: Feb-2014
Publisher: NISCAIR-CSIR, India
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.
Page(s): 29-36
ISSN: 0975-0959 (Online); 0301-1208 (Print)
Appears in Collections:IJBB Vol.51(1) [February 2014]

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