Prediction of Activity of Carbonic Anhydrase Inhibitor Drugs Based on QSAR Studies

被引：2
作者：
Darzi, N. [1 ]
Morsali, A. [1 ]
Beyramabadi, S. A. [1 ]
机构：
[1] Islamic Azad Univ, Mashhad Branch, Dept Chem, Mashhad, Iran
来源：
ORIENTAL JOURNAL OF CHEMISTRY | 2015年 / 31卷 / 02期
关键词：
Binding constant; DFT; QSAR; Sulphonamides;
D O I：
10.13005/ojc/310264
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
A quantitative structure-activity relationship (QSAR) model, based on three quantum chemical descriptors obtained from the benzene sulphonamide derivatives using the density functional theory (DFT) method. Then this developed model was used to predict the benzene sulphonamide binding constant. The QSAR model has correlation coefficient R of 0.901 and the standard error of 0.646. Also, the predictive power of this model was further examined by leave-7-out cross validation procedure which the obtained statistical parameters were: Q(2)=0.991 and SPRESS=0.4686 that giving a good enough predictive power. The selected descriptorsare: molecular weight (MW), absolute hardness (AH), HOMO energy (HOMO), respectively.
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收藏
页码：1121 / 1125
页数：5
相关论文
共 21 条
  • [1] Bhat M.A., Imran M., Khan S.A., Siddiqui N., Ind. J. Pharmaceutical sci., 67, pp. 151-159, (2005)
  • [2] Siliveru S., Parthasarathy T., Int. Res. J. Pharmacy, 3, pp. 213-215, (2012)
  • [3] Villar R., Encio I., Migliaccio M., Gil M.J., Martinez M.V., Bioorga and Med Chem., 12, pp. 963-968, (2004)
  • [4] Supuran T.C., Scozzafava A., Casini A., Med. Res. Rev., 23, pp. 146-189, (2003)
  • [5] Kumar K., Bindal M.C., Singh P., Gupta S.P., Int. J. Quant. Chem., 20, pp. 123-129, (1981)
  • [6] Hansch C., Mclarin J., Klein J., Langridge R., Mol. Pharmacol., 27, pp. 493-498, (1985)
  • [7] Menziani M.C., Debenedetti P.G., Gago F., Richards W.G., J. Med. Chem., 32, pp. 951-956, (1989)
  • [8] Agrawal V.K., Srivastava R., Khadikar P.V., Bioorg. Med. Chem., 9, pp. 3287-3293, (2001)
  • [9] Gupta S.P., Maheswaran V., Pande V., Kumar D., J. Enzyme Inhib. Med. Chem., 18, pp. 7-13, (2003)
  • [10] Varma R.G., Wagde R., Orient J. Chem., 29, pp. 1621-1626, (2013)
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