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Updated: Aug 7, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
A novel potent non-nucleoside reverse transcriptase inhibitor acylthiocarbamate derivative with extensive
Angelo Mugnoli1, Alberto Borassi, Andrea Spallarossa
1Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Genova, Via Dodecaneso 31, I-16146 Genova, Italy.
Abstract:
In the crystal structure of the novel acylthiocarbamate derivative O-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(3-nitrobenzoyl)thiocarbamate, C25H19N3O6S, intra- and intermolecular pi-pi interactions occur between the phthalimide and N-benzoyl moieties. The partial atomic charges, calculated by ab initio methods, are consistent with the observed structure.
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