Alternative QSAR Study for Unsymmetrical Aromatic Disulfide Anti-SARS Inhibitors

DUCHOWICZ, P.R.; BACELO, DANIEL E.; FIORESSI, SILVINA E.; GUSTAVO ROMANELLI

International Journal of Quantitative Structure-Property Relationships

IGI Global

Lugar: Hershey, Pennsylvania; Año: 2021 vol. 6 p. 47 - 57

2379-7487

This work applied the quantitative structure-activity relationships (QSAR) theory to predict theinhibitory activity exhibited by 40 unsymmetrical aromatic disulfide compounds against the SARSCoVmain protease. Different freely available molecular descriptor programs provided 67,116independent non-conformational molecular descriptors. This great number of descriptors containedmultidimensional representations of the chemical structure and was analyzed through multivariablelinear regressions and the replacement method variable subset selection technique. The developedQSAR model achieved an acceptable statistical quality and provided a prospective guide that wasconsidered useful for predicting the inhibitory activity of structurally-related aromatic disulfidecompounds on the SARS-CoV main protease.