ArticleMolecular diversity2010
Chemometric descriptors in modeling the carbonic anhydrase inhibition activity of sulfonamide and sulfamate derivatives.
Article in Molecular diversity, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 21 citations in OpenAlex.
- Ontological model of multi-agent Smart-system for predicting drug properties based on modified algorithms of artificial immune systems.Theoretical biology & medical modelling · 2020Article
- Molecular Descriptors in Modelling the Tumour Necrosis Factor-α Converting Enzyme Inhibition Activity of Novel Tartrate-Based Analogues.Indian journal of pharmaceutical sciences · 2013Article
- CP-MLR/PLS directed QSAR study on apical sodium-codependent bile acid transporter inhibition activity of benzothiepines.Molecular diversity · 2011Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 particular ranges, hydrophobicity, connectivity, information content, van der Waals surface area of the pharmacophore, and certain structural features such as the number of hydrogen and chlorine atoms, aromatic bonds of the molecules hold promise for rationalizing the different carbonic anhydrase inhibitory actions of titled compounds. The values, greater than 0.5 of parameters R(2)(p) and r(2)(m(test)), ensure that the predictions are reliable and acceptable. The derived significant models in such chemometric descriptors may be used to synthesize new potential compounds and to decipher possible mode of actions of these compounds at the molecular level.
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