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Development of CoMFA and CoMSIA models of affinity and selectivity for indole ligands of cannabinoid

Development of CoMFA and CoMSIA models of affinity and selectivity for indole ligands of cannabinoid

  1. venkecske
    De Freitas GB, da Silva LL, Romeiro NC, Fraga CA
    European Journal of Medicinal Chemistry 44: 2482-2496 (2009)

    Abstract
    This paper describes CoMFA and CoMSIA studies for affinity and selectivity of a series of over 70 indole ligands to cannabinoid CB1 and CB2 receptors. The obtained results are helpful in understanding the structural motifs that are responsible for the affinity and selectivity of some of these derivatives towards each subtype of cannabinoid receptor and have demonstrated that the exploited 3D-QSAR methods could be useful tools for the design of new safer analogues presenting better affinity and selectivity profiles.