Literature DB >> 16783600

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques.

Antreas Afantitis1, Georgia Melagraki, Haralambos Sarimveis, Panayiotis A Koutentis, John Markopoulos, Olga Igglessi-Markopoulou.   

Abstract

A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity. For the selection of the best variables the Elimination Selection-Stepwise Regression Method (ES-SWR) is utilized. The predictive ability of the model is evaluated against a set of 13 compounds. Based on the produced QSAR model and an analysis on the domain of its applicability, the effects of various structural modifications on biological activity are investigated. The study leads to a number of guanidine derivatives with significantly improved predicted activities.

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Year:  2006        PMID： 16783600     DOI： 10.1007/s10822-006-9038-2

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  14 in total

Review 1.  Recognizing molecules with drug-like properties.

Authors:  W P Walters; M A Murcko
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2.  Generation of predictive pharmacophore models for CCR5 antagonists: study with piperidine- and piperazine-based compounds as a new class of HIV-1 entry inhibitors.

Authors:  Asim Kumar Debnath
Journal:  J Med Chem       Date:  2003-10-09       Impact factor: 7.446

Review 3.  Recent progress in discovery of small-molecule CCR5 chemokine receptor ligands as HIV-1 inhibitors.

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Journal:  Bioorg Med Chem       Date:  2003-07-03       Impact factor: 3.641

4.  Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection.

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Journal:  Mol Divers       Date:  2002       Impact factor: 2.943

5.  Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds.

Authors:  Min Shen; Cécile Béguin; Alexander Golbraikh; James P Stables; Harold Kohn; Alexander Tropsha
Journal:  J Med Chem       Date:  2004-04-22       Impact factor: 7.446

6.  Molecular docking and 3D QSAR studies on 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes based on the structural modeling of human CCR5 receptor.

Authors:  Yong Xu; Hong Liu; Chunying Niu; Cheng Luo; Xiaomin Luo; Jianhua Shen; Kaixian Chen; Hualiang Jiang
Journal:  Bioorg Med Chem       Date:  2004-12-01       Impact factor: 3.641

7.  QSAR analyses of 3-(4-benzylpiperidin-1-yl)-N-phenylpropylamine derivatives as potent CCR5 antagonists.

Authors:  Kunal Roy; J Thomas Leonard
Journal:  J Chem Inf Model       Date:  2005 Sep-Oct       Impact factor: 4.956

8.  QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices.

Authors:  Georgia Melagraki; Antreas Afantitis; Haralambos Sarimveis; Olga Igglessi-Markopoulou; Claudiu T Supuran
Journal:  Bioorg Med Chem       Date:  2005-10-05       Impact factor: 3.641

9.  Mice with a selective deletion of the CC chemokine receptors 5 or 2 are protected from dextran sodium sulfate-mediated colitis: lack of CC chemokine receptor 5 expression results in a NK1.1+ lymphocyte-associated Th2-type immune response in the intestine.

Authors:  P G Andres; P L Beck; E Mizoguchi; A Mizoguchi; A K Bhan; T Dawson; W A Kuziel; N Maeda; R P MacDermott; D K Podolsky; H C Reinecker
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10.  Modulators of the human CCR5 receptor. Part 1: Discovery and initial SAR of 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas.

Authors:  Jeremy N Burrows; John G Cumming; Shaun M Fillery; Gordon A Hamlin; Julian A Hudson; Ruth J Jackson; Sharon McLaughlin; John S Shaw
Journal:  Bioorg Med Chem Lett       Date:  2005-01-03       Impact factor: 2.823
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  9 in total

1.  A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.

Authors:  Antreas Afantitis; Georgia Melagraki; Haralambos Sarimveis; Panayiotis A Koutentis; Olga Igglessi-Markopoulou; George Kollias
Journal:  Mol Divers       Date:  2009-05-30       Impact factor: 2.943

2.  Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors.

Authors:  Georgia Melagraki; Antreas Afantitis; Haralambos Sarimveis; Panayiotis A Koutentis; George Kollias; Olga Igglessi-Markopoulou
Journal:  Mol Divers       Date:  2009-02-10       Impact factor: 2.943

Review 3.  Therapeutic strategies underpinning the development of novel techniques for the treatment of HIV infection.

Authors:  Jian J Tan; Xiao J Cong; Li M Hu; Cun X Wang; Lee Jia; Xing-Jie Liang
Journal:  Drug Discov Today       Date:  2010-01-22       Impact factor: 7.851

4.  Maximal Unbiased Benchmarking Data Sets for Human Chemokine Receptors and Comparative Analysis.

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Journal:  J Chem Inf Model       Date:  2018-05-08       Impact factor: 4.956

5.  3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists.

Authors:  Yogesh D Aher; Avantika Agrawal; Prasad V Bharatam; Prabha Garg
Journal:  J Mol Model       Date:  2007-02-16       Impact factor: 1.810

6.  Atherogenic effect of Arecoline: A computational study.

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Journal:  Bioinformation       Date:  2012-03-17

7.  Drug design for ever, from hype to hope.

Authors:  G Seddon; V Lounnas; R McGuire; T van den Bergh; R P Bywater; L Oliveira; G Vriend
Journal:  J Comput Aided Mol Des       Date:  2012-01-18       Impact factor: 3.686

8.  Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening.

Authors:  Georgia Melagraki; Antreas Afantitis; Haralambos Sarimveis; Panayiotis A Koutentis; John Markopoulos; Olga Igglessi-Markopoulou
Journal:  J Comput Aided Mol Des       Date:  2007-03-22       Impact factor: 4.179

9.  QSAR models for CXCR2 receptor antagonists based on the genetic algorithm for data preprocessing prior to application of the PLS linear regression method and design of the new compounds using in silico virtual screening.

Authors:  Tahereh Asadollahi; Shayessteh Dadfarnia; Ali Mohammad Haji Shabani; Jahan B Ghasemi; Maryam Sarkhosh
Journal:  Molecules       Date:  2011-02-25       Impact factor: 4.411
  9 in total

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