Discovery and validation of potential impact of cannabinoid receptor agonists by insilico means

Abstract

Endocannabinoid receptor agonists are highly recognized for its anti–inflammatory property. Their immunomodulatory effect can be utilized for the treatment of different types of immunomodulatory diseases. The present study comprised of 3 D QSAR analysis of a well aligned set cannabinoid receptor agonists. The model generated has revealed its statistical significance and ability for external test set prediction by producing better R2 and Q2 values. A five feature pharmacophore, AAADH generated from the cannabinoid receptor agonistic activity has produced valid information on the agonistic activity of the compounds. The systematic analysis of the QSAR model has furnished a clear output on how to improve the activity of the compounds through structural modifications. Since cannabinoid receptor agonists are having the property of reducing the expression of macrophages and T cells, especially interleukin 4, interleukin6, and interleukin 5, they are highly recommended for drug designing for those diseases managed by T–cell signaling pathways.