Application of Wavelet and Genetic Algorithms for QSAR Study on 5-Lipoxygenase Inhibitors and Design New Compounds

被引:0
|
作者
Shahri, Fatemeh Bagheban [1 ]
Niazi, Ali [1 ]
Akrami, Ahmad [1 ]
机构
[1] Islamic Azad Univ, Arak Branch, Dept Chem, Arak, Iran
关键词
1-phenyl[2H]-tetrahydro-triazine-3-one analogues; genetic algorithms; wavelet transform; QSAR; PLS; PARTIAL LEAST-SQUARES; FEATURE-SELECTION; ACIDITY CONSTANTS; AB-INITIO; PREDICTION; DERIVATIVES; VALIDATION; REGRESSION; CHEMOMETRICS; CHEMISTRY;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A quantitative structure-activity relationship (QSAR) modeling was carried out for the prediction of inhibitory activity of 1-phenyl[2H]-tetrahydro-triazine-3-one analogues as inhibitors of 5-lipoxygenase. Partial least squares (PLS) algorithm was employed to model the relationships between molecular descriptors and inhibitory activity of molecules using the genetic algorithm (GA) method as variable selection tool. Pre-processing methods such as wavelet transform (WT) were also used to enhance the predictive power of multivariate calibration methods. To evaluate the models applied in this study (PLS, GA-PLS and WT-GA-PLS), the inhibitory activities of several compounds, not included in the modeling procedure, were predicted. The results of models showed high prediction ability with root mean square error of prediction 0.194, 0.161 and 0.140 for PLS, GA-PLS and WT-GA-PLS, respectively. The WT-GA-PLS method was employed to predict the inhibitory activity of the new inhibitor derivatives.
引用
收藏
页码:203 / 210
页数:8
相关论文
共 50 条
  • [21] Nonsteroidal anti-inflammatory drugs as scaffolds for the design of 5-lipoxygenase inhibitors
    Kolasa, T
    Brooks, CDW
    Rodriques, KE
    Summers, JB
    Dellaria, JF
    Hulkower, KI
    Bouska, J
    Bell, RL
    Carter, GW
    JOURNAL OF MEDICINAL CHEMISTRY, 1997, 40 (05) : 819 - 824
  • [22] INVITRO VERSUS INVIVO ACTIVITIES OF NEW 5-LIPOXYGENASE INHIBITORS WITH ANTIINFLAMMATORY ACTIVITY
    MONTANDON, JB
    ZIJLSTRA, FJ
    WILSON, JHP
    GRANDJEAN, EM
    CICUREL, L
    INTERNATIONAL JOURNAL OF TISSUE REACTIONS-EXPERIMENTAL AND CLINICAL ASPECTS, 1989, 11 (03): : 107 - 112
  • [23] COMPARISON OF SEVERAL NEW 5-LIPOXYGENASE INHIBITORS IN A RAT ARTHUS PLEURISY MODEL
    BERKENKOPF, JW
    WEICHMAN, BM
    EUROPEAN JOURNAL OF PHARMACOLOGY, 1991, 193 (01) : 29 - 34
  • [24] Lipoxygenase inhibitors: A comparative QSAR study review and evaluation of new QSARs
    Pontiki, Eleni
    Hadjipavlou-Litina, Dimitra
    MEDICINAL RESEARCH REVIEWS, 2008, 28 (01) : 39 - 117
  • [25] Application of k-means clustering, linear discriminant analysis and multivariate linear regression for the development of a predictive QSAR model on 5-lipoxygenase inhibitors
    Andrada, Matias F.
    Vega-Hissi, Esteban G.
    Estrada, Mario R.
    Garro Martinez, Juan C.
    CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2015, 143 : 122 - 129
  • [26] Application of the ferrous oxidation-xylenol orange assay for the screening of 5-lipoxygenase inhibitors
    Cho, YS
    Kim, HS
    Kim, CH
    Cheon, HG
    ANALYTICAL BIOCHEMISTRY, 2006, 351 (01) : 62 - 68
  • [27] Active Compounds in Zingiber officinale as Possible Redox Inhibitors of 5-Lipoxygenase Using an In Silico Approach
    Stephanie Ley-Martinez, Jaqueline
    Erick Ortega-Valencia, Jose
    Garcia-Barradas, Oscar
    Jimenez-Fernandez, Maribel
    Uribe-Lam, Esmeralda
    Ivan Vencedor-Meraz, Carlos
    Oliva-Ramirez, Jacqueline
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022, 23 (11)
  • [28] Design and synthesis of a second series of triazole-based compounds as potent dual mPGES-1 and 5-lipoxygenase inhibitors
    Chini, Maria Giovanna
    De Simone, Rosa
    Bruno, Ines
    Riccio, Raffaele
    Dehm, Friederike
    Weinigel, Christina
    Barz, Dagmar
    Werz, Oliver
    Bifulco, Giuseppe
    EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2012, 54 : 311 - 323
  • [29] DESIGN OF NEW POTENTIAL 5-LIPOXYGENASE INHIBITORS, DUAL THROMBOXANE SYNTHASE INHIBITORS, AND THROMBOXANE A(2) RECEPTOR ANTAGONISTS BY AM1
    ALBUQUERQUE, MG
    RODRIGUES, CR
    DEALENCASTRO, RB
    BARREIRO, EJ
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, : 181 - 190
  • [30] QSAR classification-based virtual screening followed by molecular docking studies for identification of potential inhibitors of 5-lipoxygenase
    Ahamed, T. K. Shameera
    Rajan, Vijisha K.
    Sabira, K.
    Muraleedharan, K.
    COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2018, 77 : 154 - 166