ArticleACS omega2025
Design and Computational Study of Sulfonamide-Modified Cannabinoids as Selective COX-2 Inhibitors Using Semiempirical Quantum Mechanical Methods: Drug-like Properties and Binding Affinity Insights.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Cyclooxygenase (COX) is one of the concerned targets in the development of anti-inflammatory therapies. Using semiempirical quantum mechanical (SQM) methods with implicit solvation, we investigated the binding free energies and selectivity of natural cannabinoids and their sulfonamide-modified derivatives with the COX and cannabinoid (CB) receptors. Validation against benchmark data sets demonstrated the accuracy of these methods in predicting binding affinities while minimizing false positives and false negatives often associated with conventional docking tools. Our findings indicate that Δ
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