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.

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 Δ⁹-THC and its carboxylic acid derivative exhibit strong binding affinities for COX-2 and CB2, suggesting their potential as anti-inflammatory agents, though their significant CB1 affinity sug

SUBMITTER: Kumaeum W 

PROVIDER: S-EPMC11983223 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature