Alternative QSAR Study for Unsymmetrical Aromatic Disulfide Anti-SARS Inhibitors

This work applied the quantitative structure-activity relationships (QSAR) theory to predict the inhibitory activity exhibited by 40 unsymmetrical aromatic disulfide compounds against the SARS-CoV main protease. Different freely available molecular descriptor programs provided 67,116 independent non...

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Bibliographic Details
Published in:International journal of quantitative structure-property relationships 2021-04, Vol.6 (2), p.47-57
Main Authors: Duchowicz, Pablo Roman, Fioressi, Silvina, Romanelli, Gustavo, Bacelo, Daniel E
Format: Article
Language:English
Subjects:
Health aspects
Proteases
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Summary:This work applied the quantitative structure-activity relationships (QSAR) theory to predict the inhibitory activity exhibited by 40 unsymmetrical aromatic disulfide compounds against the SARS-CoV main protease. Different freely available molecular descriptor programs provided 67,116 independent non-conformational molecular descriptors. This great number of descriptors contained multidimensional representations of the chemical structure and was analyzed through multivariable linear regressions and the replacement method variable subset selection technique. The developed QSAR model achieved an acceptable statistical quality and provided a prospective guide that was considered useful for predicting the inhibitory activity of structurally-related aromatic disulfide compounds on the SARS-CoV main protease.
ISSN:2379-7487
2379-7479
DOI:10.4018/IJQSPR.2021040104