РАЦІОНАЛЬНА КОМП’ЮТЕРНА РОЗРОБКА ЛІКІВ - ПРОГРЕСИВНИЙ НАПРЯМ СУЧАСНОЇ ФАРМАКОЛОГІЇ
Ключові слова:
розробка нових лікарських препаратів, біологічні мішені, комп’ютерне моделювання лікарських препаратів
Анотація
Summary: This article is a review of methods, ways of searching and constructing of new medicines with using of modern computerized technologies. Types of methodic, which are divided by their key options, are also reviewed. Examples of using of rational drug design methods and basic software programs, which are used by developers, are given. The short review of history of statement of the method is presented on this article as well.
Посилання
1. Belda I. ENPDA: an evolutionary structure-based de novo peptide design algorithms / I. Belda, S. Maduga, X. Llora and all // J Comput Aided Mol Des. — 2005. — Vol.19. — P. 585-601.
2. Blum L. C. 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13 / L. C.Blum, J. L. Reymond//J Am Chem Soc. - 2009. - Vol. 131.-P.8732-8733.
3. Brown N. The de novo design of median molecules within a property range of interest/ N. Brown, B. McKeay, J. Fasteiger // J Comput Aided Mol Des. - 2004. - Vol.17.-P.761-771.
4. Cohen N. Claude Guidebook on Molecular Modeling in Drug Design / Cohen N. Claude // Boston: Academic Press. — 1996. — P.10-15.
5. Cotton F. A. Advanced Inorganic Chemistry /F. A. Cotton, G. Wil-kinson, C. A. Murillo//New York (N.Y): Wiley., — 1999. — Med. —P. 1355.
6. Dineshkumar B. Advanced drug designing softwares and their applications in medical research / B. Dineshkumar, P. Vigneshkumar, S. P. Bhuvaneshwaran, Mitra Analava // International Journal of Phar¬macy and Pharmaceutical Sciences. — 2010. — Vol. 2, М3. —P.16-18.
7. Hansson T. Ligand binding affinity prediction by linear interaction energy methods / T. Hansson, J. Marelius, J. Aqvist // J Comput Aided Mol Des. — 1998. — Vol. 12. — P. 27-35.
8. Hol W. G. J. Protein crystallography and computer-graphics towards rational drug design / W. G. J. Hol // Angew Chem Int Ed Engl. — 1986. - Vol. 25. - P.767-778.
9. Kelly M. D. A new method for estimating the importance of hydrogen-bonding groups in the binding site of a protein / M. D. Kelly., R. L. Mancera// J Comput Aided Mol Des. — 2003. — Vol. 17. — P.401-414
10. Kubinyi H. HTS technologies — IBC informa conference / H. Kubinyi //IDrugs. - 1992. - Vol.4.-P.168-173.
11. Morley S. D. Validation of an empirical RNA-ligand scoring function for fast flexible docking using Ribodock / S. D. Morley, M. Afshar //J Comput Aided Mol Des.-2004. - Vol. 18. -P.445-451.
12. Osman F. Gwiter Pharmacophore perception, development and use in drug design. — 2000.
13. Pratt W.B. Principles of drug action: the basis ofpharmacology / W. B. Pratt, P. Taylor // Churchill Livingstone, New York, NY, USA. —1990.
14. Preeth M. Structure based drug designing of new acetyl cholinesterase inhibitors for Alzheimer’s disease / M. Preeth, J. Shobana,
J. AsentMary and all// JBiosci Tech. — 2010. — Vol. 1, M4. — P.162-169.
15. Raychaudhuty C. Use of vertex index in structure-activity analysis and design of molecules / C. Raychaudhuty, D. Pal // Curr Comput Aided Drug Des. —2012. — Vol.8, М2. — P.128-134.
16. Ruiz J. QSAR and conformational analysis of the antiinflamatory agent amfenac and analogues / J. Ruiz, M. Lopez, J. Mila and all // J Comput Aided Mol Des. - 1993. - Vol. 7. -P. 183-198.
17. Schaftenaar G. Molden: a pre- and post- processing program for molecular and electronic structures / G. Schaftenaar, J. H. Noordik // J Comput Aided Mol Des. - 2000. - Vol. 14. -P. 123-134.
18. Seddon G. Design for ever, from hype to hope / G. Seddon, V. Lounnas, R. McGuire and all // J Comput Aided Mol Des. — 2012. — Vol. 26. -P.137-150
19. Sun.H. Structure-based drug metabolism predictions for drug de¬sign /H. Sun., D O. Scott // Chem Biol Drug Des. — 2010. — Vol. 75, ML — P. 3-17.
20. Van Gunsteren W. F. Thermodynamic cycle integration by computer simulation tool for obtaining free energy differences in molecular chemistry / W. F. Van Gunsteren, H. J. Berendsen // J Comput AidedMolDes. - 1987. - Vol. 1. -P. 171-176.
21. Villoutreix В. O. Free resources to assist structure-based virtual ligand screening experiments / В. O. Villoutreix, N. Renault, D. Lagorce and all // Curr Protein Pept Sci. — 2007. — Vol.8, M4. — P.381-411.
22. Wimmer E. Future in biomolecular computation / E. Wimmer // J Comput Aided Mol Des. — 1988. — Vol. 1. — P. 283-290.
2. Blum L. C. 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13 / L. C.Blum, J. L. Reymond//J Am Chem Soc. - 2009. - Vol. 131.-P.8732-8733.
3. Brown N. The de novo design of median molecules within a property range of interest/ N. Brown, B. McKeay, J. Fasteiger // J Comput Aided Mol Des. - 2004. - Vol.17.-P.761-771.
4. Cohen N. Claude Guidebook on Molecular Modeling in Drug Design / Cohen N. Claude // Boston: Academic Press. — 1996. — P.10-15.
5. Cotton F. A. Advanced Inorganic Chemistry /F. A. Cotton, G. Wil-kinson, C. A. Murillo//New York (N.Y): Wiley., — 1999. — Med. —P. 1355.
6. Dineshkumar B. Advanced drug designing softwares and their applications in medical research / B. Dineshkumar, P. Vigneshkumar, S. P. Bhuvaneshwaran, Mitra Analava // International Journal of Phar¬macy and Pharmaceutical Sciences. — 2010. — Vol. 2, М3. —P.16-18.
7. Hansson T. Ligand binding affinity prediction by linear interaction energy methods / T. Hansson, J. Marelius, J. Aqvist // J Comput Aided Mol Des. — 1998. — Vol. 12. — P. 27-35.
8. Hol W. G. J. Protein crystallography and computer-graphics towards rational drug design / W. G. J. Hol // Angew Chem Int Ed Engl. — 1986. - Vol. 25. - P.767-778.
9. Kelly M. D. A new method for estimating the importance of hydrogen-bonding groups in the binding site of a protein / M. D. Kelly., R. L. Mancera// J Comput Aided Mol Des. — 2003. — Vol. 17. — P.401-414
10. Kubinyi H. HTS technologies — IBC informa conference / H. Kubinyi //IDrugs. - 1992. - Vol.4.-P.168-173.
11. Morley S. D. Validation of an empirical RNA-ligand scoring function for fast flexible docking using Ribodock / S. D. Morley, M. Afshar //J Comput Aided Mol Des.-2004. - Vol. 18. -P.445-451.
12. Osman F. Gwiter Pharmacophore perception, development and use in drug design. — 2000.
13. Pratt W.B. Principles of drug action: the basis ofpharmacology / W. B. Pratt, P. Taylor // Churchill Livingstone, New York, NY, USA. —1990.
14. Preeth M. Structure based drug designing of new acetyl cholinesterase inhibitors for Alzheimer’s disease / M. Preeth, J. Shobana,
J. AsentMary and all// JBiosci Tech. — 2010. — Vol. 1, M4. — P.162-169.
15. Raychaudhuty C. Use of vertex index in structure-activity analysis and design of molecules / C. Raychaudhuty, D. Pal // Curr Comput Aided Drug Des. —2012. — Vol.8, М2. — P.128-134.
16. Ruiz J. QSAR and conformational analysis of the antiinflamatory agent amfenac and analogues / J. Ruiz, M. Lopez, J. Mila and all // J Comput Aided Mol Des. - 1993. - Vol. 7. -P. 183-198.
17. Schaftenaar G. Molden: a pre- and post- processing program for molecular and electronic structures / G. Schaftenaar, J. H. Noordik // J Comput Aided Mol Des. - 2000. - Vol. 14. -P. 123-134.
18. Seddon G. Design for ever, from hype to hope / G. Seddon, V. Lounnas, R. McGuire and all // J Comput Aided Mol Des. — 2012. — Vol. 26. -P.137-150
19. Sun.H. Structure-based drug metabolism predictions for drug de¬sign /H. Sun., D O. Scott // Chem Biol Drug Des. — 2010. — Vol. 75, ML — P. 3-17.
20. Van Gunsteren W. F. Thermodynamic cycle integration by computer simulation tool for obtaining free energy differences in molecular chemistry / W. F. Van Gunsteren, H. J. Berendsen // J Comput AidedMolDes. - 1987. - Vol. 1. -P. 171-176.
21. Villoutreix В. O. Free resources to assist structure-based virtual ligand screening experiments / В. O. Villoutreix, N. Renault, D. Lagorce and all // Curr Protein Pept Sci. — 2007. — Vol.8, M4. — P.381-411.
22. Wimmer E. Future in biomolecular computation / E. Wimmer // J Comput Aided Mol Des. — 1988. — Vol. 1. — P. 283-290.
Опубліковано
2014-09-23
Як цитувати
Пацко, В., Чекман, І., & Гэрчакова , Н. (2014). РАЦІОНАЛЬНА КОМП’ЮТЕРНА РОЗРОБКА ЛІКІВ - ПРОГРЕСИВНИЙ НАПРЯМ СУЧАСНОЇ ФАРМАКОЛОГІЇ. Український науково-медичний молодіжний журнал, 3(82), 137-139. вилучено із http://mmj.nmuofficial.com/index.php/journal/article/view/417
Розділ
Фармація, промислова фармація
