메뉴 건너뛰기




Volumn 2, Issue 2, 2005, Pages 115-121

Predicting dopamine receptors binding affinity of N-[4-(4-arylpiperazin-1- yl) butyl]aryl carboxamides: Computational approach using topological descriptors

Author keywords

D3 and D4 binding affinity; Eccentric connectivity index; Molecular connectivity index; Parkinson's disease; Topological indices; Wiener's index

Indexed keywords

AMIDE; COCAINE; DOPAMINE 3 RECEPTOR; DOPAMINE 3 RECEPTOR BLOCKING AGENT; DOPAMINE 3 RECEPTOR STIMULATING AGENT; DOPAMINE 4 RECEPTOR; PIPERAZINE DERIVATIVE; PRAMIPEXOLE; ROPINIROLE;

EID: 21744461595     PISSN: 15701638     EISSN: None     Source Type: Journal    
DOI: 10.2174/1570163054064729     Document Type: Article
Times cited : (7)

References (63)
  • 1
    • 0000247432 scopus 로고
    • A characterization of molecular similarity methods for a property prediction
    • Johnson M.A., Basak S.C., Maggiora G.: A characterization of molecular similarity methods for a property prediction. Math. Comput. Modeling. 11, 630, (1988).
    • (1988) Math. Comput. Modeling , vol.11 , pp. 630
    • Johnson, M.A.1    Basak, S.C.2    Maggiora, G.3
  • 2
    • 0023981806 scopus 로고
    • Determining structural similarity of chemicals using graph-theoretic indices
    • Basak S.C., Magnuson V.R., Niemi G.J., Regal R.R.: Determining structural similarity of chemicals using graph-theoretic indices. Discrete Appl. Math. 17, 19, (1988).
    • (1988) Discrete Appl. Math. , vol.17 , pp. 19
    • Basak, S.C.1    Magnuson, V.R.2    Niemi, G.J.3    Regal, R.R.4
  • 3
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definition and applications
    • Carhart R.E., Smith D.H., Venkataraghvan R.: Atom pairs as molecular features in structure-activity studies: definition and applications. J. Chem. Inf. Comput. Sci. 25, 64, (1985).
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 64
    • Carhart, R.E.1    Smith, D.H.2    Venkataraghvan, R.3
  • 5
    • 0020035735 scopus 로고
    • A quantitative structure-activity relationship study of N-alkylmerkeptobemidones and triaziones using structural information content
    • Ray S.K., Basak S.C., Raychaudhary C., Roy A.B., Ghosh J.J.: A quantitative structure-activity relationship study of N-alkylmerkeptobemidones and triaziones using structural information content. Arzneim. Forsch. 32, 322, (1982).
    • (1982) Arzneim. Forsch. , vol.32 , pp. 322
    • Ray, S.K.1    Basak, S.C.2    Raychaudhary, C.3    Roy, A.B.4    Ghosh, J.J.5
  • 6
    • 0024034894 scopus 로고
    • Molecular modeling of the physical properties of the alkanes
    • Needham D.E., Wei I.C., Seybold P.G.: Molecular modeling of the physical properties of the alkanes. J. Am. Chem. Soc. 110, 4186, (1988).
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 4186
    • Needham, D.E.1    Wei, I.C.2    Seybold, P.G.3
  • 7
    • 9444296174 scopus 로고
    • Highly discriminating distance based topological index
    • Balaban A.T.: Highly discriminating distance based topological index. Chem. Phys. Lett. 89, 399, (1982).
    • (1982) Chem. Phys. Lett. , vol.89 , pp. 399
    • Balaban, A.T.1
  • 8
    • 84961488478 scopus 로고
    • Topological indices based on topological distances in molecular graphs
    • Balaban A.T.: Topological indices based on topological distances in molecular graphs. Pure Appl. Chem. 55, 199, (1983).
    • (1983) Pure Appl. Chem. , vol.55 , pp. 199
    • Balaban, A.T.1
  • 9
    • 0028495179 scopus 로고
    • Correlation between structure and normal boiling points of haloalkanes C1-C4 using neural networks
    • Balaban A.T., Basak S.C., Colburn T., Grunwald G.D.: Correlation between structure and normal boiling points of haloalkanes C1-C4 using neural networks. J. Chem. Inf. Comput. Sci. 34, 1118, (1994).
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1118
    • Balaban, A.T.1    Basak, S.C.2    Colburn, T.3    Grunwald, G.D.4
  • 10
    • 0001302541 scopus 로고
    • Molecular similarity and estimation of molecular properties
    • Basak S.C., Grunwald G.D.: Molecular similarity and estimation of molecular properties. J. Chem. Inf. Comput. Sci. 35, 366, (1995).
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 366
    • Basak, S.C.1    Grunwald, G.D.2
  • 11
    • 0021707752 scopus 로고
    • A quantitative correlation of the LC50 values of esters in Pimephales promelas using physicochemical and topological parameters
    • Basak S.C., Gieschen O.P., Magnuson V.R.: A quantitative correlation of the LC50 values of esters in Pimephales promelas using physicochemical and topological parameters. Environ. Toxicol. Chem. 3, 191, (1984).
    • (1984) Environ. Toxicol. Chem. , vol.3 , pp. 191
    • Basak, S.C.1    Gieschen, O.P.2    Magnuson, V.R.3
  • 12
    • 0029119326 scopus 로고
    • Use of graph theoretic parameters in risk assessment of chemicals
    • Basak S.C., Bertelsen S., Grunwald G.D.: Use of graph theoretic parameters in risk assessment of chemicals. Toxicol. Lett. 79, 239, (1995).
    • (1995) Toxicol. Lett. , vol.79 , pp. 239
    • Basak, S.C.1    Bertelsen, S.2    Grunwald, G.D.3
  • 13
    • 0028321225 scopus 로고
    • Molecular similarity and risk assessment: Analog selection and property estimation using graph invariants
    • Basak S.C., Grunwald G.D.: Molecular similarity and risk assessment: Analog selection and property estimation using graph invariants. SAR QSAR Environ. Res. 2, 289, (1994).
    • (1994) SAR QSAR Environ. Res. , vol.2 , pp. 289
    • Basak, S.C.1    Grunwald, G.D.2
  • 15
    • 0029088410 scopus 로고
    • Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study
    • Basak S.C., Grunwald G.D.: Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study. Chemosphere. 31, 2529, (1995).
    • (1995) Chemosphere , vol.31 , pp. 2529
    • Basak, S.C.1    Grunwald, G.D.2
  • 16
    • 0000422818 scopus 로고
    • Optimal characterization of structure for prediction of properties
    • Basak S.C., Niemi G.J., Veith G.D.: Optimal characterization of structure for prediction of properties. J. Math. Chem. 4, 185, (1990).
    • (1990) J. Math. Chem. , vol.4 , pp. 185
    • Basak, S.C.1    Niemi, G.J.2    Veith, G.D.3
  • 17
    • 0000969438 scopus 로고
    • Predicting properties of molecules using graph invariants
    • Basak S.C., Niemi G.J., Veith G.D.: Predicting properties of molecules using graph invariants. J. Math. Chem. 7, 243, (1991).
    • (1991) J. Math. Chem. , vol.7 , pp. 243
    • Basak, S.C.1    Niemi, G.J.2    Veith, G.D.3
  • 18
    • 21744461465 scopus 로고
    • Book title
    • Garattini S., Goldin A., Hawking F., Kopin I.J., Ed.; Academic Press: New York
    • Hansch C. Book title, In Advances in Pharmacology and Chemotherapy; Garattini S., Goldin A., Hawking F., Kopin I.J., Ed.; Academic Press: New York, pp. 45, (1975).
    • (1975) Advances in Pharmacology and Chemotherapy , pp. 45
    • Hansch, C.1
  • 19
    • 0002398326 scopus 로고
    • Book title
    • Ariens E.J., Ed.; Academic Press: New York
    • Austel V., Kutter E. Book title, In Drug Design; Ariens E.J., Ed.; Academic Press: New York, Vol. 10, pp. 1-67, (1980).
    • (1980) Drug Design , vol.10 , pp. 1-67
    • Austel, V.1    Kutter, E.2
  • 20
    • 0023202542 scopus 로고
    • Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach
    • Basak S.C.: Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach. Med. Sci. Res. 15, 605, (1987).
    • (1987) Med. Sci. Res. , vol.15 , pp. 605
    • Basak, S.C.1
  • 22
    • 84987111091 scopus 로고
    • Chemical graph theory: Modelling the thermodynamic properties of molecules
    • Mekenyan O., Bonchev D., Trinajstic N.: Chemical graph theory: Modelling the thermodynamic properties of molecules. Int. J. Quant. Chem. 18, 369, (1980).
    • (1980) Int. J. Quant. Chem. , vol.18 , pp. 369
    • Mekenyan, O.1    Bonchev, D.2    Trinajstic, N.3
  • 23
    • 0003578044 scopus 로고
    • Book title
    • Verther G., Dewer M.J.S., Fisher H., Fukui K., Hartmann H., Jaffe H.H., Jortner J., Kutzelnigg W., Ruedenberg K., Scrocco E., Zeil W., Eds.; Springer-Verlag: Berlin-Heidelberg-New York
    • Balaban A.T. Book title, In Lecture Notes in Chemistry, Verther G., Dewer M.J.S., Fisher H., Fukui K., Hartmann H., Jaffe H.H., Jortner J., Kutzelnigg W., Ruedenberg K., Scrocco E., Zeil W., Eds.; Springer-Verlag: Berlin-Heidelberg-New York, Vol. 15, pp. 22, (1980).
    • (1980) Lecture Notes in Chemistry , vol.15 , pp. 22
    • Balaban, A.T.1
  • 25
    • 8544254107 scopus 로고
    • Structural determination of paraffin boiling points
    • Wiener H.: Structural determination of paraffin boiling points. J. Am. Chem. Soc. 69, 17, (1947).
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 17
    • Wiener, H.1
  • 26
    • 33947441259 scopus 로고
    • Correlation of heats of isomerization and differences in heats of vaporization of isomers among the paraffin hydrocarbons
    • Wiener H.: Correlation of heats of isomerization and differences in heats of vaporization of isomers among the paraffin hydrocarbons. J. Am. Chem. Soc. 69 2636, (1947).
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 2636
    • Wiener, H.1
  • 27
    • 0001004896 scopus 로고
    • Relation on the physical properties of isomeric alkanes to molecular structure: Surface tension, specific dispersion and critical solution temperature in aniline
    • Wiener H.: Relation on the physical properties of isomeric alkanes to molecular structure: Surface tension, specific dispersion and critical solution temperature in aniline. J. Phys. Chem. 52, 1082, (1948).
    • (1948) J. Phys. Chem. , vol.52 , pp. 1082
    • Wiener, H.1
  • 28
    • 0000047889 scopus 로고
    • Influence of neighbor bonds on additive bond properties in paraffins
    • Platt J.R.: Influence of neighbor bonds on additive bond properties in paraffins. J. Chem. Phys. 15, 419, (1947).
    • (1947) J. Chem. Phys. , vol.15 , pp. 419
    • Platt, J.R.1
  • 29
    • 0003021395 scopus 로고
    • Prediction of isomeric differences in paraffin properties
    • Platt J.R.: Prediction of isomeric differences in paraffin properties. J. Phys. Chem. 6, 328, (1952).
    • (1952) J. Phys. Chem. , vol.6 , pp. 328
    • Platt, J.R.1
  • 30
    • 0001219776 scopus 로고
    • Topological index; newly proposed quantity characterizing the topological nature of structure of isomers of saturated hydrocarbons
    • Hosoya H.: Topological index; newly proposed quantity characterizing the topological nature of structure of isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn. 44, 2332, (1971).
    • (1971) Bull. Chem. Soc. Jpn. , vol.44 , pp. 2332
    • Hosoya, H.1
  • 31
    • 0001650426 scopus 로고
    • Topological index as strong sorting device for coding chemical structure
    • Hosoya H.: Topological index as strong sorting device for coding chemical structure. J. Chem. Doc. 12, 181, (1972).
    • (1972) J. Chem. Doc. , vol.12 , pp. 181
    • Hosoya, H.1
  • 32
    • 8644280181 scopus 로고
    • On charcterization of molecular branching
    • Randic M.: On charcterization of molecular branching. J. Am. Chem. Soc. 97, 6609, (1975).
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 6609
    • Randic, M.1
  • 33
    • 0035959183 scopus 로고    scopus 로고
    • Application of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity
    • Gupta S., Singh M., Madan A.K.: Application of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity. J. Mol. Struct. (THEOCHEM) 147, 571, (2001).
    • (2001) J. Mol. Struct. (THEOCHEM) , vol.147 , pp. 571
    • Gupta, S.1    Singh, M.2    Madan, A.K.3
  • 36
    • 9444296174 scopus 로고
    • Highly discriminating distance based topological index
    • Balaban A.T.: Highly discriminating distance based topological index. Chem. Phys. Lett. 89, 399, (1982).
    • (1982) Chem. Phys. Lett. , vol.89 , pp. 399
    • Balaban, A.T.1
  • 37
    • 33845378719 scopus 로고
    • Applications of graph theory in chemistry
    • Balaban A.T.: Applications of graph theory in chemistry. J. Chem. Inf. Comput. Sci. 25, 334, (1985).
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 334
    • Balaban, A.T.1
  • 38
    • 0000824016 scopus 로고
    • Computer programme for topological index J (average distance sum connectivity)
    • Balaban A.T., Filip P.: Computer programme for topological index J (average distance sum connectivity). J. Math. Chem. 16, 163, (1984).
    • (1984) J. Math. Chem. , vol.16 , pp. 163
    • Balaban, A.T.1    Filip, P.2
  • 39
    • 0012986327 scopus 로고    scopus 로고
    • Application of graph theory: Relationship of molecular connectivity index, Wiener's index and eccentric connectivity index with diuretic activity
    • Sardana S., Madan A.K.: Application of graph theory: Relationship of molecular connectivity index, Wiener's index and eccentric connectivity index with diuretic activity. Commun. Math. Chem. (MATCH) 43, 85, (2001).
    • (2001) Commun. Math. Chem. (MATCH) , vol.43 , pp. 85
    • Sardana, S.1    Madan, A.K.2
  • 40
    • 1542455505 scopus 로고    scopus 로고
    • Predicting anticonvulsant activity of benzamides/benzylamine: Computational approach using topological descriptors
    • Sardana S., Madan A.K.: Predicting anticonvulsant activity of benzamides/benzylamine: Computational approach using topological descriptors. Commun. Math. Chem. (MATCH) 45, 35, (2002).
    • (2002) Commun. Math. Chem. (MATCH) , vol.45 , pp. 35
    • Sardana, S.1    Madan, A.K.2
  • 41
    • 0036977012 scopus 로고    scopus 로고
    • Predicting anti-HIV activity of TIBO derivatives: Computational approach using a novel topological descriptor
    • Sardana S., Madan A.K.: Predicting anti-HIV activity of TIBO derivatives: Computational approach using a novel topological descriptor. J. Mol. Model. 8, 258, (2002).
    • (2002) J. Mol. Model. , vol.8 , pp. 258
    • Sardana, S.1    Madan, A.K.2
  • 42
    • 0037084418 scopus 로고    scopus 로고
    • Application of graph theory: Relationship of eccentric connectivity index and Wiener's index with anti-inflammatory activity
    • Gupta S., Singh M., Madan A.K.: Application of graph theory: Relationship of eccentric connectivity index and Wiener's index with anti-inflammatory activity. J. Math. Anal. Applic. 266, 259, (2002).
    • (2002) J. Math. Anal. Applic. , vol.266 , pp. 259
    • Gupta, S.1    Singh, M.2    Madan, A.K.3
  • 43
    • 0027974044 scopus 로고
    • Dopamine receptors: Molecular biology, biochemistry and behavioural aspects
    • Jackson D.M., Westlind-Danielson A.: Dopamine receptors: Molecular biology, biochemistry and behavioural aspects. Pharmacol. Ther. 64, 291, (1994).
    • (1994) Pharmacol. Ther. , vol.64 , pp. 291
    • Jackson, D.M.1    Westlind-Danielson, A.2
  • 45
    • 0035101404 scopus 로고    scopus 로고
    • Antipsychotic drugs: Importance of dopamine receptors for mechanisms of therapeutic actions and side effects
    • Strange P.O.: Antipsychotic drugs: Importance of dopamine receptors for mechanisms of therapeutic actions and side effects. Pharmacol. Rev. 53, 119, (2001).
    • (2001) Pharmacol. Rev. , vol.53 , pp. 119
    • Strange, P.O.1
  • 47
    • 0030610305 scopus 로고    scopus 로고
    • 3 receptor: Neurology and potential clinical relevance
    • 3 receptor: neurology and potential clinical relevance. Pharmacol. Rev. 49, 231, (1997).
    • (1997) Pharmacol. Rev. , vol.49 , pp. 231
    • Levant, B.1
  • 48
    • 0037278185 scopus 로고    scopus 로고
    • 3 dopamine receptor ligands as potential therapeutic agents for neurological and neuropsychiatric disorders
    • 3 dopamine receptor ligands as potential therapeutic agents for neurological and neuropsychiatric disorders. Curr. Pharm. Des. 9, 643, (2003).
    • (2003) Curr. Pharm. Des. , vol.9 , pp. 643
    • Luedtke, R.R.1    Mach, R.H.2
  • 51
    • 0034741123 scopus 로고    scopus 로고
    • 3 receptor as a therapeutic target for antipsychotic and antiparkinsonian drugs
    • 3 receptor as a therapeutic target for antipsychotic and antiparkinsonian drugs. Pharmacol. Ther. 90, 231, (2001).
    • (2001) Pharmacol. Ther. , vol.90 , pp. 231
    • Joyce, J.N.1
  • 54
    • 0027194404 scopus 로고
    • Modulation of cocaine self-administration in the rat through D-3 dopamine receptors
    • Caine S.B., Koob G.F.: Modulation of cocaine self-administration in the rat through D-3 dopamine receptors. Science 260, 1814, (1993).
    • (1993) Science , vol.260 , pp. 1814
    • Caine, S.B.1    Koob, G.F.2
  • 56
    • 36849142106 scopus 로고
    • Influence of interatomic forces on paraffin properties
    • Wiener H.: Influence of interatomic forces on paraffin properties. J. Chem. Phys. 15, 766, (1947).
    • (1947) J. Chem. Phys. , vol.15 , pp. 766
    • Wiener, H.1
  • 57
    • 0000148076 scopus 로고
    • Vapour pressure-Temperature relationship among the branched paraffin hydrocarbons
    • Wiener H.: Vapour pressure-Temperature relationship among the branched paraffin hydrocarbons. J. Phys. Chem. 52, 425, (1948).
    • (1948) J. Phys. Chem. , vol.52 , pp. 425
    • Wiener, H.1
  • 58
    • 0001004896 scopus 로고
    • Relation on the physical properties of isomeric alkanes to molecular structure, surface tension, specific dispersion and critical solution temperature in aniline
    • Wiener H.: Relation on the physical properties of isomeric alkanes to molecular structure, surface tension, specific dispersion and critical solution temperature in aniline. J. Phys. Colloid. Chem. 52, 1082, (1948).
    • (1948) J. Phys. Colloid. Chem. , vol.52 , pp. 1082
    • Wiener, H.1
  • 61
    • 0002938511 scopus 로고    scopus 로고
    • Eccentric connectivity index; a novel highly discriminating topological descriptor for structure property and structure activity studies
    • Sharma V., Goswami R., Madan A.K.: Eccentric connectivity index; A novel highly discriminating topological descriptor for structure property and structure activity studies. J. Chem. Inf. Comput. Sci. 37, 273, (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 273
    • Sharma, V.1    Goswami, R.2    Madan, A.K.3
  • 62
    • 0034798063 scopus 로고    scopus 로고
    • Predicting anti-HIV activity: Computational approach using novel topological descriptor
    • Gupta S., Singh M., Madan A.K.: Predicting anti-HIV activity: computational approach using novel topological descriptor. J. Comput. Aid. Mol. Des. 15, 671, (2001).
    • (2001) J. Comput. Aid. Mol. Des. , vol.15 , pp. 671
    • Gupta, S.1    Singh, M.2    Madan, A.K.3
  • 63
    • 21744447040 scopus 로고
    • Book title
    • CRC Press: Boca Raton
    • nd ed., CRC Press: Boca Raton (1983).
    • (1983) nd Ed.
    • Trinajstic, N.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.