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- W2969450111 endingPage "4006" @default.
- W2969450111 startingPage "3996" @default.
- W2969450111 abstract "Small molecules targeting peripheral CB1 receptors have therapeutic potential in a variety of disorders including obesity-related, hormonal, and metabolic abnormalities, while avoiding the psychoactive effects in the central nervous system. We applied our in-house algorithm, iterative stochastic elimination, to produce a ligand-based model that distinguishes between CB1R antagonists and random molecules by physicochemical properties only. We screened ∼2 million commercially available molecules and found that about 500 of them are potential candidates to antagonize the CB1R. We applied a few criteria for peripheral activity and narrowed that set down to 30 molecules, out of which 15 could be purchased. Ten out of those 15 showed good affinity to the CB1R and two of them with nanomolar affinities (Ki of ∼400 nM). The eight molecules with top affinities were tested for activity: two compounds were pure antagonists, and five others were inverse agonists. These molecules are now being examined in vivo for their peripheral versus central distribution and subsequently will be tested for their effects on obesity in small animals." @default.
- W2969450111 created "2019-08-29" @default.
- W2969450111 creator A5012867566 @default.
- W2969450111 creator A5045868274 @default.
- W2969450111 creator A5057777559 @default.
- W2969450111 creator A5064634234 @default.
- W2969450111 creator A5091091590 @default.
- W2969450111 date "2019-08-21" @default.
- W2969450111 modified "2023-10-14" @default.
- W2969450111 title "Prediction and Experimental Confirmation of Novel Peripheral Cannabinoid-1 Receptor Antagonists" @default.
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- W2969450111 doi "https://doi.org/10.1021/acs.jcim.9b00577" @default.
- W2969450111 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31433190" @default.
- W2969450111 hasPublicationYear "2019" @default.
- W2969450111 type Work @default.