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Development of CoMFA and CoMSIA models of affinity and selectivity for indole ligands of cannabinoid CB1 and CB2 receptors.
Eur J Med Chem. 2009 Jun; 44(6):2482-96.EJ

Abstract

This paper describes CoMFA and CoMSIA studies for affinity and selectivity of a series of indole ligands to cannabinoid CB1 and CB2 receptors. The developed models have proven to be predictive, with average q(2) of 0.675 and average r(2) of 0.855, demonstrating a good statistical validation. The obtained results have helped us to understand 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.

Authors+Show Affiliations

Laboratório de Avaliação e Síntese de Substâncias Bioativas, Faculdade de Farmácia, Universidade Federal do Rio de Janeiro, Rio de Janeiro, P.O. Box 68023, Rio de Janeiro 21941-902, Brazil.No affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

19249138

Citation

De Freitas, Guilherme B L., et al. "Development of CoMFA and CoMSIA Models of Affinity and Selectivity for Indole Ligands of Cannabinoid CB1 and CB2 Receptors." European Journal of Medicinal Chemistry, vol. 44, no. 6, 2009, pp. 2482-96.
De Freitas GB, da Silva LL, Romeiro NC, et al. Development of CoMFA and CoMSIA models of affinity and selectivity for indole ligands of cannabinoid CB1 and CB2 receptors. Eur J Med Chem. 2009;44(6):2482-96.
De Freitas, G. B., da Silva, L. L., Romeiro, N. C., & Fraga, C. A. (2009). Development of CoMFA and CoMSIA models of affinity and selectivity for indole ligands of cannabinoid CB1 and CB2 receptors. European Journal of Medicinal Chemistry, 44(6), 2482-96. https://doi.org/10.1016/j.ejmech.2009.01.026
De Freitas GB, et al. Development of CoMFA and CoMSIA Models of Affinity and Selectivity for Indole Ligands of Cannabinoid CB1 and CB2 Receptors. Eur J Med Chem. 2009;44(6):2482-96. PubMed PMID: 19249138.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Development of CoMFA and CoMSIA models of affinity and selectivity for indole ligands of cannabinoid CB1 and CB2 receptors. AU - De Freitas,Guilherme B L, AU - da Silva,Leandro L, AU - Romeiro,Nelilma C, AU - Fraga,Carlos A M, Y1 - 2009/02/03/ PY - 2008/08/05/received PY - 2008/12/17/revised PY - 2009/01/15/accepted PY - 2009/3/3/entrez PY - 2009/3/3/pubmed PY - 2009/7/16/medline SP - 2482 EP - 96 JF - European journal of medicinal chemistry JO - Eur J Med Chem VL - 44 IS - 6 N2 - This paper describes CoMFA and CoMSIA studies for affinity and selectivity of a series of indole ligands to cannabinoid CB1 and CB2 receptors. The developed models have proven to be predictive, with average q(2) of 0.675 and average r(2) of 0.855, demonstrating a good statistical validation. The obtained results have helped us to understand 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. SN - 1768-3254 UR - https://www.unboundmedicine.com/medline/citation/19249138/Development_of_CoMFA_and_CoMSIA_models_of_affinity_and_selectivity_for_indole_ligands_of_cannabinoid_CB1_and_CB2_receptors_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0223-5234(09)00020-8 DB - PRIME DP - Unbound Medicine ER -