The Korean Journal of Pesticide Science (농약과학회지)

The Korean Society of Pesticide Science (한국농약과학회)
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Development of new agrochemicals by quantitative structure-activity relationship (QSAR) methodologies. I. The basic concepts and types of QSAR methodologies

정량적인 구조-활성상관(QSAR) 기법에 의한 새로운 농약의 개발 I. 기본 개념과 QSAR 기법의 유형

  • Sung, Nack-Do (Division of Applied Biology & Chemistry, College of Agriculture & Life Sciences, Chungnam National University)
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부)
  • Published : 2002.09.30
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Abstract

The fundamental concepts on the basis of linear free energy relationship (LFER), history of development, prediction of pharmacological effects, advantages and disadvantages, etc. according to the 2D and 3D QSAR methodologies were summarized in utilizing the quantitative structure-activity relation ship (QSAR) techniques for searching and development of new agrochemicals. Objectives, role of QSAR techniques in development process of pesticides and limitations in QSARs were discussed and introduced.

정량적인 분자 구조와 물리-화학적인 성질 사이의 상관관계(QSAR)식을 이용하여 약효성을 예측하고 새로운 농약을 탐색하거나 개발하는데 있어서 효율적인 수단으로 활용되는 QSAR 기법의 발전 과정과 자유 에너지 직선관계(LFER)에 관한 기본 개념을 위시한 QSAR 기법의 목적과 유용성 그리고 장단점과 활용 상 제한점 등에 관한 일반적인 내용에 대하여 간략하게 논의하였다.

Keywords

References

  1. Accelrys: $Cerius^2$ QSAR+, Insight II, Catalyst program package (Imagene). Molecular Simulations Inc. & www.sinica.edu.tw
  2. ACCVIP; The Australian Computational Chemistry via the Internet Project, QSAR, www.chem.swin.edu.au
  3. Baker, D. R. and N. K. Umetsu (2001) Modern Agrochemical Discovery. In Agrochemical Discovery; Inset, Weed, and Fungal Control (ed. Baker, D. R. and N. K. Umetsu). Ch.1., ACS Symposium Series 774, American Chemical Society, Washington, DC.
  4. Blankley, J. (1983) Introduction: A Review of QSAR Methodology. In Quantitative Structure-Activity Relationships of Drugs (ed. Topliss, J. G.). Academic Press, New York
  5. Chapman, N. B. and J. Shorter (1978) Correlation Analysis in Chemistry: Recent Advances. Plenum Press, New York and London
  6. Cramer, III, R. D., D. E. patterson and J. D. Bunce (1988) Comparative molecular field analysis (CoMFA), I. Effect of shape on binding of steroids to carrier proteins, J. Am. Chem. Soc. 110:5959-5967
  7. Dillon, W. R. and M. Goldsten (1984) Multivariate Analysis: Methods and Applications. pp.209., John Wiley & Sons, New York
  8. Draber, W. and T. Fuhita (1992) Rational Approaches to Structure, Activity, and Ecotoxicology of Agrochemicals. CRC Press, Boca Raton
  9. Goodford, P. J. (1985) A computational procedure for determining energetically favorable binding site on biologically important macromolecules, J. Med. Chem. 28:849-857
  10. Hansch, C. and T. Fujita (1964) Rho-sigma-pi analysis. A method for the correlation of biological activity and chemical structure, J. Am. Chem. Soc. 1616-1626
  11. Hansch, C. (1969) Quantitative approach to biochemical structrure-activity relationships, Acc. Chem. Res. 2:232-239
  12. Hansch, C. and A. Leo (1995) Exploring QSAR: Fundamentals and Applications in Chemistry and Biology. ACS Professional Reference Book, American Chemistry Society Washington, DC.
  13. Heritage T. W. and D. R. Lowis (1999) Molecylar Hologram QSAR. Ch. 4., In Rational Drug Design :Novel Methodology and Practical Applications (ed. Parrill, A. L. and M. R. Reddy), ACS Symposium Series 719, American Chemical Society. Washington, DC
  14. Hopfinger, A. J., S. Wang, J. S. Tokarski, B. Jin, M. Albuquerque, P. J. Madhav and C. Duraiswarni (1997) Construction of 3D QSAR model using the 4D QSAR analysis formalism. J. Am. Chem. Soc., 119:10509-10524
  15. Johnson, C. D. (1975) Linear Free Energy Relationships and Reactivity-Selectiwity Principle, Chem. Rev. 75:755-765
  16. Johnson, C. D. (1980) The Hammett Equation. Cambridge University Press, Cambridge
  17. KACIA; Korea Agrochemical Industry Association., http://www.kacia.or.kr
  18. Kansy, M. (1996) Molecular Properties, Ch.2., In Structure-Property Correlations in Drug Research (ed. Waterbeemd, H. V. D.). Academic Press, R. G. Landes Co. Austin
  19. Kim, K. H. (1993) Comparison of Classical and 3D QSAR. pp.619- 642, In 3DQSAR Drug Design Theory, Methods and Applications (ed. Kubinyi, H.) ESCOM. Leiden
  20. Klebe, G., U. Abraham and T. Mietzner (1994) Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their bioligical activity, J. Med. Chem. 37:4130-4146
  21. Kubinyi, H. (1993a) QSAR, Hansch analysis and related approaches, In Methods and Principles in Medicinal Chemistry (ed. Mannhold, R., L. P Krogsgaard and H. Timmerman), Vol. 1., VCH, Weinheim
  22. Kubinyi, H. (1993b) 3D QSAR in Drug Design; Theory, Methods and Applications. ESCOM, Leiden
  23. QSAR: Wiley-VCH Verlag GmbH, P. O. Box 101161., D-69451 Weinheim, Germany
  24. Ramsden, C. A. (1990) Quantitative Drug Design. In Comprehensive Medical Chemistry; The Rational Design, Mechanistic Study & Therapeutic Applications of Chemical Compounds (ed. Hansch, C.,P. G. Sammes and J. B. Taylor) Vol.4., Pergamon Press, Toronto
  25. Reddy, M. R. and Parrill, A. L. (1999) Overview of Rational Drug Design. In Rational Drug Design (ed. Reddy, M. R. and Parrill). Ch. 1., ACS Symposium Series 719, American Chemical Society, Washington, DC
  26. StahIe, L. and S. Wold (1988) Multivariate date analysis and experimental design in biomedical reearch. Progr. Med. Chem., 25:292-334
  27. Sung, N. D. (2000) Collected Works. Reaction Kinetics & Mechanism; Exploring QSARs. pp.305-640, OB Planning Co.
  28. TAPKAT; Toxicity prediction by komputer assisted technology program (Ver. 5.0)., Health Designs Inc., 183 E. Main St., Rochester, New York, 14604, USA
  29. Tute, M. S. (1990) History and Objectives of Quantitative Drug Design, 17.1., In Comprehensive Medicinal Chemistry (ed. Hansch, C , P. G. Sarnmes and J. B. Taylor). Pergamon Press, Toronto
  30. Vedani, A. and M. Dobler (2002) 5D-QSAR: The key for simulating induced fit? J. Med. Chem., 45:2139-2149
  31. Waterbeemd, H. V. D. (1996) Design of Bioactive Compounds, Ch.1., In Structure-Properη Correlations in Drug Research (ed. Waterbeemd, H. V. D.). Academic Press, R. G. Landes Co. Austin
  32. 성낙도 (1984) 살충성 O,O-diethylphenylphophate 유도체들에 의한 Acetylcholinesterase 의 phosphorylation에 미치는 자유에너지 관계. 충남대 농업과학연구지 11:176-181
  33. 성낙도, 명평근, 유병태, 이천배 (1986) 살충성 O,Odiethylphenylphophate 유도체들에 의한 Acetylcholinesterase의 phosphorylation에 관한 양자 약리학적 연구. 충남대 약학연구지 2:7-15
  34. 성닥도 (1989) 왜, m-methyl 치환 살충제들은 강한 살충작용을 나타낼까? Phenyl N-methylcarbamate와 m-xylyl-N-methylcarbamate 유도체들에 관하여. 한국농화학회지 32:170-177