定量的構造活性相関（QSAR）によるTHC類縁体及びHHC類縁体のカンナビノイド受容体1 （CB₁）親和性インシリコ予測

抄録

In the present study, we used quantitative structure-activity relationship (QSAR) models to predict the binding affinities of tetrahydrocannabinol (THC) and hexahydrocannabinol (HHC) analogues for cannabinoid receptor 1 (CB₁). In the THC analogues study, the QSAR model was constructed based on 10 THC analogues with known CB₁ affinity (as K_i values). Using this QSAR model, we predicted the CB₁ binding affinity of four Δ⁹-THC analogues and one Δ⁸-THC analogue. In the subsequent study of HHC analogues, a QSAR model was constructed using 14 THC analogues with known CB₁ affinity, and then the activity of six HHC analogues was predicted. These results were used for comprehensive regulation of THC and HHC analogues in 2023.