Ligand CoMFA

Wellsow, J., Machulla, H.-J. and Kovar, K.-A. (2002) 3D QSAR of serotonin transporter ligands CoMFA and CoMSIA studies. Quant. Struct. -Act. Relat., 21, 577-589. 

Flexible 3D alignment of a set of ligands binding to the same target and/or CoMFA analysis allowing the perception of a pharmacophore for this target. 

Imidazolinyl) derivative of 8-methyl-2,3,6,7-tetrahydro-5 f- and 8-methyl-7-methoxy-5-oxo-2,3-dihydro-5 f-pyrido[l, 2, i-de]-1,4-benzoxazines were included in a 3D-QSAR CoMFA study on imidazolinergic I2 ligands (00JMC1109). 

No new calculations were specifically devoted to this heterocylic system since CHEC-II(1996) <1996CHEC-II(8)249>. However, modeling of bioactive compounds containing this heterocycle have been published as exemplified by the the use of the highly potent dopamine D4 receptor ligand FAUCI 13 as template for comparative molecular field analysis (CoMFA) of dopamine D4 receptor antagonists <2001JME1151 >. 

The classical CoMFA procedure relies on sterical and electrostatic fields or on spatial interaction energy maps of the potential ligands with standardized hydrophobic or polar probe molecules [56]. In this work, the modified ComPharm approach described in detail elsewhere [25] will be used. Its key differences with respect to classical CoMFA are the following ... 

Moron, J.A., Campillo, M., Perez, V., Unzeta, M., Pardo, L. Molecular determinants of MAO selectivity in a series of indolylmethylamine derivatives biological activities, 3D-QSAR/CoMFA analysis, and computational simulation of ligand recognition./. Med. Chem. 2000, 43, 1684-1691. 

On the basis of CoMFA and CoMSIA analysis, three conformation-ally restricted selective D3 ligands were successfully constructed and synthesized. One of them is rfs-7H,9flH-7- 2-(2-benzo[fc]thienyl)carbo-nylamino]ethyl -2-(2,3-dichlorophenyl)perhydropyrido[l,2-fl]pyrazine (06BMC5898). 

Schmetzer et al. [27] performed a joint CoMFA and Yak study for 31 cannabi-noids acting on the CB1 receptor. Starting from a ligand-based pharmacophore model, a classical CoMFA investigation was accomplished yielding a correlation... 

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