Structure-activity relationship and molecular modeling

Dekermendjian, K. et al., Structure-activity relationships and molecular modeling analysis of flavonoids binding to the benzodiazepine site of the rat brain GABAa receptor complex, J. Med. Chem., 42, 4343, 1999. 

Li AH, Moro S, Melman N, Ji XD, Jacobson KA (1998) Structure-activity relationships and molecular modelling of 3, 5-diacyl-2, 4-dialkylpyridine derivatives as selective A, adenosine receptor antagonists. J Med Chem 41 3186-3201 Li AH, Moro S, Forsyth N, Melman N, Ji XD, Jacobson KA (1999) Synthesis, CoMFA analysis, and receptor docking of 3, 5-diacyl-2, 4-dialkylpyridine derivatives as selective A3 adenosine receptor antagonists. J Med Chem 42 706-721... 

Mor, M., Rivara, S., Lodola, A., Plazzi, P. V., Tarzia, G., Duranti, A., Tontini, A., Piersanti, G., Kathuria, S., and Piomelli, D. (2004). Cyclohexylcarbamic acid 3 - or 4 -substituted biphenyl-3-yl esters as fatty add amide hydrolase inhibitors Synthesis, quantitative structure-activity relationships, and molecular modeling studies.. Med. Chem. 47, 4998—5008. 

Baskin, N. I. Zhokhova, V. A. Palyulin, A. A. Ivanova, A. N. Zefirov and N. S. Zefirov, in Book of Abstracts of the XVI European Symposium on Quantitative Structure-Activity Relationships and Molecular Modelling, 10-17 September 2006, Mediterranean Sea, Italy, 2006, p. 206. 

Quantitative Structure-Activity Relationships and Molecular Modelling, Italy, September 10-17, 2006, p. 193. 

Chen D, Wang CY, Lambert JD, Ai N, Welsh WJ, Yang CS. Inhibition of human liver catechol-O-methyltransferase by tea catechins and their metabolites Structure-activity relationship and molecular-modeling studies. Biochem Pharmacol 2005 69 1523-31. 

L., Ragg, E., Rossi, R., Santagostino, M., Schiavone, A., Serra, F., Zappavigna, M.P., and Melloni, P., 17P-O-Aminoalkyloximes of 5P-androstane-3p,14P-diol with digitafis-Uke activity. Synthesis, cardiotonic activity, structure-activity relationships, and molecular modeling of the Na, K -ATPase receptor, J. Med. Chem., 43, 2332, 2000. 

Da Settimo A, Primofiore G, Da Settimo F, Marini AM, Novellino E, Greco G, Martini C, Giannaccini G, Lucacchini A. Synthesis, structure-activity relationships, and molecular modeling studies of A-(Indole-3-ylglyoxylyl)benzylamine derivatives acting at the benzodiazepine receptor. J Med Chem 1996 39 5083-5091. 

V. Holland, G.A. Kennett, G.J. Riley, M.D. Wood, Novel and selective 5-HT2C/2B receptor antagonists as potential anxiolytic agents synthesis, quantitative structure-activity relationships, and molecular modeling of substituted l-(3-pyridylcarbamoyl)indolines, J. 

T0nder JE, Olesen PH (2001) Agonists at the a4P2 nicotinic acetylcholine receptors structure-activity relationships and molecular modelling. Curr Med Chem 8 651-674... 

In 1993, the journal SAR and QSAR in Environmental Research was launched by Gordon and Breach to focus on all the important works published in the field and to provide an international forum for the rapid publication of SAR (Structure-Activity Relationship) and QSAR models in (eco) toxicology, agrochemistry, and pharmacology. Today, the journal, which is now owned by Taylor Francis and publishes three times more issues per year, continues to promote research in the QSAR field by favoring the publication of new molecular descriptors, statistical techniques, and original SAR and QSAR models. This field continues to grow very rapidly... 

Other work described the synthesis, 3D QSAR(quantitative structure-activity relationship) investigation, molecular modeling, and various biological evaluations of new 5-indolylthienotriazine 5, produced by a well-known procedure of cyclization with sodium nitrite in hydrochloric acid starting from 3-aminothiophene 6. The product exhibited an inhibition of KDR (kinase domain receptor) activity and human umbilical vein endothelial cell (HUVEC) proliferation (13EJMC765). 

We also studied the structure-activity relationships with computation modeling of these estrogenic phenols (Table 8) and non-estrogenic phenols [45]. For the examination of molecular modeling of the iso-prenoid-substituted phenols, we made a space model of estrogen receptor (SMER) with an imaginary compound (103), Fig. (26), that built up with... 

Nair, A.C., Jayatilleke, P., Wang, X., Miertus, S. and Welsh, W.J. (2002) Computational studies on tetrahydropyrimidine-2-one HIV-1 protease inhibitors improving three-dimensional quantitative structure-activity relationship comparative molecular field analysis models by inclusion of calculated inhibitor- and receptor-based properties. /. Med. Chem., 45, 973—983. 

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