메뉴 건너뛰기




Volumn 23, Issue 5-6, 2012, Pages 521-536

Analysis of van der Waals surface area properties for human ether-a-go-go-related gene blocking activity: Computational study on structurally diverse compounds

Author keywords

human ether a go go related gene; hydrophobicity; pharmacophore; quantitative structure activity relationship; van der Waals surface

Indexed keywords

ETHERS; GENES; HYDROGEN; HYDROGEN BONDS; MOLECULES; PHARMACODYNAMICS; SURFACE ANALYSIS; VAN DER WAALS FORCES;

EID: 84864688102     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2012.666264     Document Type: Article
Times cited : (20)

References (35)
  • 2
    • 33747505446 scopus 로고    scopus 로고
    • Medicinal chemistry of hERG optimization: Highlights and Hang-ups
    • Jamieson, C, Moir, EM, Rankovic, Z and Wishart, G. 2006. Medicinal chemistry of hERG optimization: Highlights and Hang-ups. J. Med. Chem., 49: 5029-5049.
    • (2006) J. Med. Chem. , vol.49 , pp. 5029-5049
    • Jamieson, C.1    Moir, E.M.2    Rankovic, Z.3    Wishart, G.4
  • 3
    • 14644412444 scopus 로고    scopus 로고
    • Predicting drug-hERG channel interactions that cause acquired long QT syndrome
    • Sanguinetti, MC and Mitcheson, JS. 2005. Predicting drug-hERG channel interactions that cause acquired long QT syndrome. TRENDS Pharmacol. Sci., 26: 119-124.
    • (2005) TRENDS Pharmacol. Sci. , vol.26 , pp. 119-124
    • Sanguinetti, M.C.1    Mitcheson, J.S.2
  • 7
    • 33847635166 scopus 로고    scopus 로고
    • A novel structure-based virtual screening model for the hERG channel blockers
    • Du, L, Li, M, You, Q and Xia, LA. 2007. A novel structure-based virtual screening model for the hERG channel blockers. Biochem. Biophys. Res. Comm., 355: 889-894.
    • (2007) Biochem. Biophys. Res. Comm. , vol.355 , pp. 889-894
    • Du, L.1    Li, M.2    You, Q.3    Xia, L.A.4
  • 8
    • 8544282443 scopus 로고    scopus 로고
    • The pharmacophore hypotheses of I(Kr) potassium channel blockers: Novel class III antiarrhythmic agents
    • Du, LP, Tsai, KC, Li, MY, You, QD and Xia, L. 2004. The pharmacophore hypotheses of I(Kr) potassium channel blockers: Novel class III antiarrhythmic agents. Bioorg. Med. Chem. Lett., 14: 4771-4777.
    • (2004) Bioorg. Med. Chem. Lett. , vol.14 , pp. 4771-4777
    • Du, L.P.1    Tsai, K.C.2    Li, M.Y.3    You, Q.D.4    Xia, L.5
  • 10
    • 33745413284 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship studies on inhibition of hERG potassium channels
    • Yoshida, K and Niwa, T. 2006. Quantitative structure-activity relationship studies on inhibition of hERG potassium channels. J. Chem. Inf. Model., 46: 1371-1378.
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 1371-1378
    • Yoshida, K.1    Niwa, T.2
  • 11
    • 33645856496 scopus 로고    scopus 로고
    • A QSAR model of hERG binding using a large, diverse, and internally consistent training set
    • Seierstad, M and Agrafiotis, DK. 2006. A QSAR model of hERG binding using a large, diverse, and internally consistent training set. Chem. Biol. Drug Des., 67: 284-296.
    • (2006) Chem. Biol. Drug Des. , vol.67 , pp. 284-296
    • Seierstad, M.1    Agrafiotis, D.K.2
  • 15
    • 85195052819 scopus 로고    scopus 로고
    • QuaSAR-descriptors, J. Chem. Comput. Group. (2002). Available at
    • Lin, A. QuaSAR-descriptors, J. Chem. Comput. Group. (2002). Available atwww.chemcomp.com/journal/descr.htm
    • Lin, A.1
  • 16
    • 80755125976 scopus 로고    scopus 로고
    • Analysis of α-glucosidase inhibitory activity of chromenone derivatives by its molecular features: A computational study
    • Moorthy, NSHN, Ramos, MJ and Fernandes, PA. 2011. Analysis of α-glucosidase inhibitory activity of chromenone derivatives by its molecular features: A computational study. Med. Chem., 7: 526-533.
    • (2011) Med. Chem. , vol.7 , pp. 526-533
    • Moorthy, N.S.H.N.1    Ramos, M.J.2    Fernandes, P.A.3
  • 18
    • 41949116226 scopus 로고    scopus 로고
    • On some aspects of variable selected for partial least squares regression models
    • Roy, PP and Roy, K. 2008. On some aspects of variable selected for partial least squares regression models. QSAR Comb. Sci., 27: 302-313.
    • (2008) QSAR Comb. Sci. , vol.27 , pp. 302-313
    • Roy, P.P.1    Roy, K.2
  • 20
    • 70349162515 scopus 로고    scopus 로고
    • Basic validation procedures for regression models in QSAR and QSPR studies: Theory and applications
    • Kiralj, R and Ferreira, MMC. 2009. Basic validation procedures for regression models in QSAR and QSPR studies: Theory and applications. J. Braz. Chem. Soc., 20: 770-787.
    • (2009) J. Braz. Chem. Soc. , vol.20 , pp. 770-787
    • Kiralj, R.1    Ferreira, M.M.C.2
  • 21
    • 42149090634 scopus 로고    scopus 로고
    • Structure-activity landscape index: Identifying and quantifying activity cliffs
    • Guha, R and Van Drie, JH. 2008. Structure-activity landscape index: Identifying and quantifying activity cliffs. J. Chem. Inf. Model., 48: 646-658.
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 646-658
    • Guha, R.1    van Drie, J.H.2
  • 22
    • 64349113820 scopus 로고    scopus 로고
    • Elucidation of structure-activity relationship pathways in biological screening data, J
    • Wawer, M, Peltason, L and Bajorath, J. 2009. Elucidation of structure-activity relationship pathways in biological screening data, J. Med. Chem., 52: 1075-1080.
    • (2009) Med. Chem. , vol.52 , pp. 1075-1080
    • Wawer, M.1    Peltason, L.2    Bajorath, J.3
  • 23
    • 36148989137 scopus 로고    scopus 로고
    • SAR index: Quantifying the nature of structure-activity relationships
    • Peltason, L and Bajorath, J. 2007. SAR index: Quantifying the nature of structure-activity relationships. J. Med. Chem., 50: 5571-5578.
    • (2007) J. Med. Chem. , vol.50 , pp. 5571-5578
    • Peltason, L.1    Bajorath, J.2
  • 24
    • 34250628103 scopus 로고    scopus 로고
    • Principle of QSAR model validation: Internal and external
    • Gramatica, P. 2007. Principle of QSAR model validation: Internal and external. QSAR Comb. Sci., 26: 694-701.
    • (2007) QSAR Comb. Sci. , vol.26 , pp. 694-701
    • Gramatica, P.1
  • 25
    • 84918743166 scopus 로고
    • Dennis, influential observation in linear regression
    • Cook, R. 1979. Dennis, influential observation in linear regression. J. Am. Stat. Assoc., 74: 169-174.
    • (1979) J. Am. Stat. Assoc. , vol.74 , pp. 169-174
    • Cook, R.1
  • 26
    • 84861888793 scopus 로고    scopus 로고
    • QSAR analysis of 2-benzoxazolyl hydrazone derivatives for anticancer activity and its possible target prediction
    • DOI: 10.1007/s00044-010-9510-3
    • Moorthy, NSHN, Cerquira, NM, Ramos, MJ and Fernandes, PA. QSAR analysis of 2-benzoxazolyl hydrazone derivatives for anticancer activity and its possible target prediction, Med. Chem. Res. 21 (2012), pp. 133-144. DOI: 10.1007/s00044-010-9510-3
    • (2012) Med. Chem. Res , vol.21 , pp. 133-144
    • Moorthy, N.S.H.N.1    Cerquira, N.M.2    Ramos, M.J.3    Fernandes, P.A.4
  • 27
    • 78650861840 scopus 로고    scopus 로고
    • QSAR analysis of isosteviol derivatives as α-glucosidase inhibitors with element count and other descriptors
    • Moorthy, NSHN, Ramos, MJ and Fernandes, PA. 2011. QSAR analysis of isosteviol derivatives as α-glucosidase inhibitors with element count and other descriptors. Lett. Drug Des. Dis., 8: 14-25.
    • (2011) Lett. Drug Des. Dis. , vol.8 , pp. 14-25
    • Moorthy, N.S.H.N.1    Ramos, M.J.2    Fernandes, P.A.3
  • 28
    • 78650014134 scopus 로고
    • Testing for serial correlation in least squares regression 1
    • Durbin, J and Watson, GS. 1950. Testing for serial correlation in least squares regression 1. Biometrika, 37: 409-428.
    • (1950) Biometrika , vol.37 , pp. 409-428
    • Durbin, J.1    Watson, G.S.2
  • 29
    • 0034625096 scopus 로고    scopus 로고
    • Molecular fields in quantitative structure-permeation relationships: The VolSurf approach
    • Cruciani, C, Crivori, P, Carrupt, PA and Testa, B. 2000. Molecular fields in quantitative structure-permeation relationships: The VolSurf approach. J. Mol. Struct. (Theochem), 503: 17-30.
    • (2000) J. Mol. Struct. (Theochem) , vol.503 , pp. 17-30
    • Cruciani, C.1    Crivori, P.2    Carrupt, P.A.3    Testa, B.4
  • 30
    • 80055094177 scopus 로고    scopus 로고
    • Structural analysis of α-glucosidase inhibitors by validated QSAR models using topological and hydrophobicity based descriptors
    • Moorthy, NSHN, Ramos, MJ and Fernandes, PA. 2011. Structural analysis of α-glucosidase inhibitors by validated QSAR models using topological and hydrophobicity based descriptors. J. Chemometr. Intell. Lab. Syst., 109: 101-112.
    • (2011) J. Chemometr. Intell. Lab. Syst. , vol.109 , pp. 101-112
    • Moorthy, N.S.H.N.1    Ramos, M.J.2    Fernandes, P.A.3
  • 31
    • 0033800498 scopus 로고    scopus 로고
    • VolSurf, a new tool for the pharmacokinetic optimization of lead compounds
    • Cruciani, G, Pastor, M and Guba, W. 2000. VolSurf, a new tool for the pharmacokinetic optimization of lead compounds. Eur. J. Pharm. Sci., 11: S29-S39.
    • (2000) Eur. J. Pharm. Sci. , vol.11
    • Cruciani, G.1    Pastor, M.2    Guba, W.3
  • 32
    • 84861897147 scopus 로고    scopus 로고
    • QSAR and pharmacophore analysis of thiosemicarbazone derivatives as ribonucleotide reductase inhibitors
    • DOI: 10.1007/s00044-011-9580-x
    • Moorthy, NSHN, Cerqueira, NMFS, Ramos, MJ and Fernandes, PA. QSAR and pharmacophore analysis of thiosemicarbazone derivatives as ribonucleotide reductase inhibitors, Med. Chem. Res. (2011), DOI: 10.1007/s00044-011-9580-x
    • (2011) Med. Chem. Res
    • Moorthy, N.S.H.N.1    Cerqueira, N.M.F.S.2    Ramos, M.J.3    Fernandes, P.A.4
  • 33
    • 80053498208 scopus 로고    scopus 로고
    • In silico based structural analysis of arylthiophene derivatives for FTase inhibitory activity, hERG and other toxic effects4
    • Moorthy, NSHN, Sousa, SF, Ramos, MJ and Fernandes, PA. 2011. In silico based structural analysis of arylthiophene derivatives for FTase inhibitory activity, hERG and other toxic effects4. J. Biomol. Screen., 16: 1037-1046.
    • (2011) J. Biomol. Screen. , vol.16 , pp. 1037-1046
    • Moorthy, N.S.H.N.1    Sousa, S.F.2    Ramos, M.J.3    Fernandes, P.A.4
  • 34
    • 84858190134 scopus 로고    scopus 로고
    • hERG binding feature analysis of structurally diverse compounds by QSAR and fragmental analysis
    • Moorthy, NSHN, Ramos, MJ and Fernandes, PA. 2011. hERG binding feature analysis of structurally diverse compounds by QSAR and fragmental analysis. RSC Adv., 1: 1126-1136.
    • (2011) RSC Adv. , vol.1 , pp. 1126-1136
    • Moorthy, N.S.H.N.1    Ramos, M.J.2    Fernandes, P.A.3
  • 35
    • 84858269405 scopus 로고    scopus 로고
    • Structural analysis of 2-piperidin-4-yl-actamide derivatives for hERG blocking and MCH R1 antagonistic activities
    • Moorthy, NSHN, Ramos, MJ and Fernandes, PA. Structural analysis of 2-piperidin-4-yl-actamide derivatives for hERG blocking and MCH R1 antagonistic activities, Curr. Drug Dis. Tech. 9 (2012),pp. 25-38
    • (2012) Curr. Drug Dis. Tech , vol.9 , pp. 25-38
    • Moorthy, N.S.H.N.1    Ramos, M.J.2    Fernandes, P.A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.