Structural and electronic properties of new fullerene derivatives and their possible application as HIV-1 protease inhibitors

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 75, Issue 2, 2010, Pages 702-709

  Ibrahim, Medhat ^a,b   Saleh, Noha A ^c   Hameed, Ali Jameel ^d   Elshemey, Wael M ^c   Elsayed, Anwar A ^c  

^a NATIONAL RESEARCH CENTRE   (Egypt)

^b JAZAN UNIVERSITY   (Saudi Arabia)

^c CAIRO UNIVERSITY   (Egypt)

^d UNIVERSITY OF BASRAH   (Iraq)

Author keywords

Chalcogene; DFT, QSAR; Fullerene; Fulleropyrrolidine; HIV 1 protease

Indexed keywords

ACTIVE SITE; ASPARTIC ACIDS; DENSITY FUNCTIONAL THEORY CALCULATIONS; FULLERENE DERIVATIVE; FULLEROPYRROLIDINES; HIV-1 PROTEASE; HIV-1 PROTEASE INHIBITORS; HYDROXYMETHYLCARBONYL; PHENYL ESTERS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ESTERIFICATION; ESTERS; FULLERENES; ORGANIC ACIDS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

VIRUSES;

FULLERENE DERIVATIVE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; PROTEINASE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; HUMAN; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SYNTHESIS; THERMODYNAMICS;

FULLERENES; HIV PROTEASE; HIV PROTEASE INHIBITORS; HUMANS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 73749087546     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.11.042     Document Type: Article

References (45)

1. Martín N. Chem. Commun. (2006) 2093
2. Hirsch A. The Chemistry of Fullerenes (2005), Wiley-VCH, Weinheim, Germany
3. Reich S., Thomsen C., and Maultzsch J. Carbon Nanotubes: Basic Concepts and Physical Properties (2004), Wiley-VCH, Weinheim, Germany
4. In: Guldi D.M., and Martín N. (Eds). Fullerenes: From Synthesis to Optoelectronic Properties (2002), Kluwer Academic Publishers, Dordrecht, The Netherlands
5. Wilson S., Schuster D., Maggini M., Prato M., and Taylor R. Fullerenes: Chemistry, Physics, and Technology (2000), Wiley, New York
6. Hirsch A. Top. Curr. Chem. 199 (1999)
7. Ros T.D., and Prato M. Chem. Commun. (1999) 663
8. Jensen A.W., Wilson S.R., and Schuster D.I. Biorg. Med. Chem. 4 (1996) 767
9. Illescas B.M., Martínez-Alvarez R., Fernández-Gadeab J., and Martín N. Tetrahedron 59 (2003) 6569
10. Bosi S., Feruglio L., Ros T.D., Spalluto G., Gregoretti B., Terdoslavich M., Decorti G., Passamonti S., Moro S., and Prato M. J. Med. Chem. 47 (2004) 6711
11. Nakamura E., and Isobe H. Acc. Chem. Res. 36 (2003) 807
12. Mateo-Alonso A., Sooambar C., and Prato M. Org. Biomol. Chem. 4 (2006) 1629
13. Tagmatarchis N., and Prato M. Synlett (2003) 768
14. Maggini M., Scorrano G., and Prato M. J. Am. Chem. Soc. 115 (1993) 9798
15. Prato M., and Maggini M. Acc. Chem. Res. 31 (1998) 519
16. Burk R.F. Selenium in Biology and Human Health (1994), Springer-Verlag, New York
17. Wilkinson G., and Guillard R.D. In: McCleverty J.A. (Ed). Comprehensive Coordination Chemistry vol. 2 (1987), Pergamon, Oxford, UK 585
18. Uchide N., and Ohyama K. J. Antimicrob. Chemoth. 52 (2003) 8
19. Ibrahim M., Saleh N.A., Elshemey W.M., and Elsayed A.A. J. Comput. Theor. Nanosci. 7 (2010)
20. Heard P.J. In: Karlin D. (Ed). Progress in Inorganic Chemistry vol. 53 (2005), John Wiley & Sons, New York 1-69
21. Wirth T. Organoselenium Chemistry vol. 208 (2000), Springer-Verlag, Berlin
22. Sluis-Cremer N., and Tachedjian G. Eur. J. Biochem. 269 (2002) 5103-5111
23. Bosi S., Da Ros T., Spalluto G., and Prato M. Eur. J. Med. Chem. 38 (2003) 913-923
24. Friedman S., Decamp D., Sijbesma R., Srdanov G., Wudl F., and Kenyon G. J. Am. Chem. Soc. 115 (1993) 6506-6509
25. Kiso Y.i., Matsumoto H., Yamaguchi S., and Kimura T. Lett. Pept. Sci. 6 (1999) 275-281
26. Windows Molecular Modeling System; Hyperchem Release 7. 5; Hypercube/Autodesk (2000), Hypercube, Gainesville, FL
27. Stewart J.J.P. J. Comput. Chem. 10 (1989) 209
28. Roothaan C.C. J. Rev. Mod. Phys. 23 (1951) 69
29. Gill P.E., Murray W., and Wright M.H. Practical Optimization (1981), Academic Press, New York
30. Frisch M.J., et al. GAUSSIAN03, Revision B.05 (2003), Gaussian Inc.
31. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
32. Becke A.D. J. Chem. Phys. 98 (1993) 5648
33. Keith T.A., and Bader R.F.W. Chem. Phys. Lett. 194 (1992) 1
34. Hansch C., and Leo A. Exploring QSAR: Fundamentals and Applications in Chemistry and Biology (1995), American Chemical Society, Washington, DC
35. Atkin P.W., and de Paula J. Physical Chemistry (2002), W.H. Freeman, New York, NY Sections 21.2-4
36. Pouchert C.J. The Aldrich Library of FT IR Spectra. Vol. 3: Vapor Phase (1985), Aldrich Chemical Company Inc., Milwaukee
37. Pouchert C.J. The Aldrich Library of FT_IR Spectra vol. 1 (1985), Aldrich Chemical Company Inc., Milwaukee
38. Keller R.J. The Sigma Library of FT IR Spectra (1986), Sigma Chemical Company Inc., St. Louis
39. Lascombe J., Haurie M., and Josien M.L. J. Chim. Phys. Phys. Chim. Biol. 59 (1962) 1233
40. Bellamy L. The Infrared Spectra of Complex Molecules. Vol. 2: Advances in Infrared Group Frequencies (1980), Chapman and Hall, London/New York
41. Haurie M., and Novak A. J. Chim. Phys. Phys. Chim. Biol. 64 (1967) 697
42. Dioumaev A.K., and Braiman M.S. J. Am. Chem. Soc. 117 (1995) 10572
43. Gunner M.R., and Alexov E. Biochim. Biophys. Acta 1458 (2000) 63
44. Venyaminov S.U., and Kalnin N.N. Biophysics 30 (1990) 1243
45. Zhu Z., and Schuster D.I. J. Biochem. 42 (2003) 1326