A QSAR and molecular modeling study on a series of 3, 4-dihydro-1-isoquinolinamines and thienopyridines acting as nitric oxide synthase inhibitors.

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dc.contributor.authorKumar, Vijay
dc.contributor.authorGupta, Satya P
dc.date.accessioned2013-07-17T04:18:58Z
dc.date.available2013-07-17T04:18:58Z
dc.date.issued2013-02
dc.description.abstractA quantitative structure-activity relationship (QSAR) and molecular modeling study were performed on a series of 3,4-dihyro-1-isoquinolinamines and thienopyridines reported by Beaton et al. [Beaton et al. (2001) Bioorg Med Chem Lett 11, 1023-1026, 1027-1030] as potent, highly selective inhibitors of two isoforms of nitric oxide synthase (NOS) — neuronal NOS (nNOS) and endothelial NOS (eNOS), in order to find the physicochemical properties that governed their activity and the mode of interaction with the receptors, so that still more potent compounds in the series could be suggested. A multiple regression analysis revealed that nNOS and eNOS inhibition potency of these compounds could be controlled by their hydrophobic property and molar refractivity, respectively. Thus, nNOS and eNOS inhibition was indicated to involve the hydrophobic interaction and steric effects, respectively, suggesting some structural differences of the two isoforms of NOS. Based on the correlations obtained, some new, more potent compounds belonging to the series were predicted. These compounds were then docked into the receptors to see their interactions and find out the docking scores. The docked structures of two representative compounds, whose interaction energies with nNOS and eNOS, respectively were found to be the lowest, were given as an example to exhibit the possible orientation of the compounds to interact with the receptors.en_US
dc.identifier.citationKumar Vijay, Gupta Satya P. A QSAR and molecular modeling study on a series of 3, 4-dihydro-1-isoquinolinamines and thienopyridines acting as nitric oxide synthase inhibitors. Indian Journal of Biochemistry & Biophysics. 2013 Feb; 50(1): 72-79.en_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/147289
dc.language.isoenen_US
dc.source.urihttps://nopr.niscair.res.in/handle/123456789/16057en_US
dc.subjectNitric oxideen_US
dc.subjectNitric oxide synthaseen_US
dc.subjectNitric oxide synthase inhibitorsen_US
dc.subjectQSAR studyen_US
dc.subject3,4-Dihyro-1-isoquinolinamine derivativesen_US
dc.subjectThienopyridine derivativesen_US
dc.subject.meshAmines --chemistry
dc.subject.meshComputer Simulation
dc.subject.meshModels, Chemical
dc.subject.meshModels, Molecular
dc.subject.meshNitric Oxide Synthase Type I --antagonists & inhibitors
dc.subject.meshNitric Oxide Synthase Type I --ultrastructure
dc.subject.meshNitric Oxide Synthase Type III --antagonists & inhibitors
dc.subject.meshQuantitative Structure-Activity Relationship
dc.subject.meshThienopyridines --chemistry
dc.titleA QSAR and molecular modeling study on a series of 3, 4-dihydro-1-isoquinolinamines and thienopyridines acting as nitric oxide synthase inhibitors.en_US
dc.typeArticleen_US
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