Prithvi Raj Singh

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The 5-HT1A and alpha1-receptor binding affinities of the arylpiperazinylthioalkyl derivatives have been quantitatively expressed in terms of topological and molecular features. The analysis revealed that a lower value of atomic composition based index (AAC), higher values of structural information content (SIC3) and topological charge index (GGI9) would be(More)
The human A(3) adenosine receptor agonistic activity of 2-chloro-N(6)-substituted-4'-thioadenosine-5'-uronamides has been analyzed through Combinatorial Protocol in Multiple Linear Regression (CP-MLR) using 488 topological descriptors obtained from DRAGON software for the energy minimized 3D-structures of these molecules. Among the various descriptor(More)
The structure-activity models of the myorelaxant activity of the cromakalim analogues have been investigated with nearly 470 topological descriptors from DRAGON software using Combinatorial Protocol in Multiple Linear Regression (CP-MLR). Among the descriptor classes considered in the study, the binding affinity is correlated with simple functional (FUN),(More)
The carbonic anhydrase inhibition activities of sulfonamide and sulfamate derivatives have been quantitatively expressed in terms of MOE descriptors representing the 2D-features of compounds following combinatorial protocol in multiple linear regression (CP-MLR). The derived QSAR models have shown that partially charged and polarized surface areas in(More)
Two novel series of potent and selective matrix metalloproteinase (MMP) inhibitors, involving unique binding mode at the active site and not interacting with the catalytic zinc, were collectively investigated to quantify their inhibition actions in relation with chemometric descriptors. Significant correlations, between their MMP13 inhibition activity and(More)
  • P Singh
  • 2013
The tumour necrosis factor-α converting enzyme inhibition activity of a series comprising of novel tartrate-based analogues has been quantitatively analysed in terms of molecular descriptors. The statistically validated quantitative structure-activity relationship models provided rationales to explain the inhibition activity of these congeners. The(More)
The apical sodium-codependent bile acid transporter (ASBT) inhibition activity of benzothiepine derivatives have been analyzed based on topological and molecular features. Analysis of the structural features in conjunction with the biological endpoints in Combinatorial Protocol in Multiple Linear Regression (CP-MLR) led to the identification of 21(More)
The histamine H(4) receptor binding affinity of 2-(4-methylpiperazin-1-yl)quinoxaline derivatives has been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the activity of titled derivatives. The descriptors identified in CP-MLR analysis have highlighted the role of path/walk 4-Randic shape(More)