Quantitative structure activity relationship (QSAR) studies on a series of imidazole derivatives as novel ORL1 receptor antagonists

被引：9

作者：

Srivastava, A. K. ^{[1
]}

Shukla, Neerja ^{[1
]}

机构：

[1] Univ Allahabad, Dept Chem, QSAR Res Lab, Allahabad 211002, Uttar Pradesh, India

来源：

JOURNAL OF SAUDI CHEMICAL SOCIETY | 2013年 / 17卷 / 03期

关键词：

QSAR; ORL1 receptor antagonist; Physicochemical property; Regression analysis; LIPOPHILICITY; INHIBITION;

D O I：

10.1016/j.jscs.2011.04.014

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

QSAR studies were performed on a series of imidazole derivatives as novel Orl1 receptor antagonists. Imidazole derivatives have been analyzed in relation to their physicochemical and molecular properties. The activities of the compounds were found to be significantly correlated with the physicochemical parameters such as density (D), surface tension (St), index of refraction (Ior), balaban index (J) and partition coefficient (Log P). It was found that the presence of group at R-1 position was conducive for the inhibitory activity. The results are critically discussed on the basis of regression data and cross validation techniques. Poglani factor Q and the results of LOO (leave one out) method confirms the reliability and predictability of the proposed models. (C) 2011 King Saud University. Production and hosting by Elsevier B.V. All rights reserved.

引用

页码：321 / 328

页数：8

共 29 条

[1] The Topology of Molecule and Its Lipophilicity [J].

Agrawal, Vijay K. ;

Singh, Jyoti ;

Louis, Bruno ;

Joshi, Shobha ;

Joshi, Ashok ;

Khadikar, Padmakar V. .

CURRENT COMPUTER-AIDED DRUG DESIGN, 2006, 2 (04) :369-403

[2] A novel method of estimation of lipophilicity using distance-based topological indices: dominating role of equalized electronegativity [J].

Agrawal, VK ;

Gupta, M ;

Singh, J ;

Khadikar, PV .

BIOORGANIC & MEDICINAL CHEMISTRY, 2005, 13 (06) :2109-2120

[3] Topological approach to quantifying molecular lipophilicity of heterogeneous set of organic compounds [J].

Agrawal, VK ;

Bano, S ;

Khadikar, PV .

BIOORGANIC & MEDICINAL CHEMISTRY, 2003, 11 (18) :4039-4047

[4]

[Anonymous], ACD LAB SOFTW CALC R

[5]

Bikash D., 2003, Bioorg. Med. Chem, V11, P5493

[6]

Chattergee S., 2000, PRICE B REGRESSION A

[7]

Chaurasia SH, 2007, OXID COMMUN, V30, P778

[8] CROSS-VALIDATION, BOOTSTRAPPING, AND PARTIAL LEAST-SQUARES COMPARED WITH MULTIPLE-REGRESSION IN CONVENTIONAL QSAR STUDIES [J].

CRAMER, RD ;

BUNCE, JD ;

PATTERSON, DE ;

FRANK, IE .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1988, 7 (01) :18-25

[9]

Diudea MV., 2000, QSPR/QSAR Studies by Molecular Descriptors

[10] Searching for allosteric effects via QSAR. Part II [J].

Garg, R ;

Kurup, A ;

Mekapati, SB ;

Hansch, C .

BIOORGANIC & MEDICINAL CHEMISTRY, 2003, 11 (04) :621-628

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