The QSAR and docking calculations of fullerene derivatives as HIV-1 protease inhibitors

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 136, Issue PC, 2015, Pages 1523-1529

  Saleh, Noha A ^a  

^a CAIRO UNIVERSITY   (Egypt)

Author keywords

Docking; Fullerene; HIV 1 protease inhibitors; Hydroxymethylcarbonyl group; PM3; QSAR

Indexed keywords

AMINO ACIDS; ATOMS; COMPUTATIONAL CHEMISTRY; DOCKING; HYDROPHILICITY; HYDROPHOBICITY; OXYGEN;

ACTIVE SITE RESIDUES; FULLERENE DERIVATIVE; HIV-1 PROTEASE INHIBITORS; HYDROPHOBIC INTERACTIONS; HYDROXYMETHYLCARBONYL; PM3; QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS;

FULLERENES;

FULLERENE DERIVATIVE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR;

CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; ENZYME ACTIVE SITE; MOLECULAR DOCKING; MOLECULAR MODEL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

CATALYTIC DOMAIN; DRUG DESIGN; FULLERENES; HIV PROTEASE INHIBITORS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84912061839     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2014.10.045     Document Type: Article

References (39)

1. M.S. Gottlieb, R. Schroff, H.M. Schanker, J.D. Weisman, P.T. Fan, R.A. Wolf, A. Saxon, N. Engl. J. Med. 305 (1981) 1425-1431.
2. A.S. Verma, I.G. Singh, R. Bansal, A. Singh, Anim. Biotechnol. (2014) 155-176.
3. Global report. UNAIDS report on the global AIDS epidemic 2012. Joint United Nations Programme on HIV/AIDS (UNAIDS), 2012.
4. M.D. Esteban-Vasallo, M. Morán-Arribas, C. García-Riolobos, M.F. Domínguez-Berjón, J. Rico-Bermejo, S. Collado-González, R. Jiménez-García, A. Guionnet, B.P. de la Fuente, R. El Kertat, A. Coundoul, R.A. Martín-Gil, Int. J. Infect. Dis. 19 (2014) 39-45.
5. AIDS Epidemic Update, Joint United Nations Programme on HIV/AIDS (UNAIDS/WHO), December, 2007.
6. M. Guyader, M. Emerman, P. Sonigo, F. Clavel, L. Montagnier, M. Alizon, Nature 326 (1987) 662-669.
7. Plan Multisectorial frente a la infección por VIH y el SIDA. España 2008-2012. Madrid: Ministerio de Sanidad y Consumo, 2008.
8. B.R. Meher, S. Patel, Adv. Protein Chem. Struct. Biol. 92 (2013) 299-324.
9. M. Ibrahim, N.A. Saleh, W.M. Elshemey, A.A. Elsayed, Mini-Rev. Med. Chem. 12 (6) (2012) 447-451.
10. N. Sluis-Cremer, G. Tachedjian, Eur. J. Biochem. 269 (2002) 5103-5111.
11. E. Jenny, Design and Synthesis of Novel HIV-1 Protease Inhibitors Comprising a Tertiary Alcohol in The Transition-State Mimic, Ph.D. dissertation, University of Uppsala, Sweden, ISSN 1651-6192, 2006.
12. Y. Kiso, H. Matsumoto, S. Yamaguchi, T. Kimura, Lett. Pept. Sci. 6 (1999) 275-281.
13. B.M. Dunn, in: W.J. Lennarz, M.D. Lane (Eds.), Encyclopedia of Biological Chemistry, second ed., Elsevier Inc., 2013, pp. 554-556.
14. V. Hornak, C. Simmerling, Drug Discov. Today 12 (2007) 132-138.
15. H.O. Andersson, K. Fridborg, S. Löwgren, M. Alterman, A. Mühlman, M. Björsne, N. Garg, I. Kvarnström, W. Schaal, B. Classon, A. Karlén, U.H. Danielsson, G. Ahlsén, U. Nillroth, L. Vrang, B. Oberg, B. Samuelsson, A. Hallberg, T. Unge, Eur. J. Biochem. 270 (2003) 1746-1758.
16. S.H. Friedman, D.L. Decamp, R.P. Sijbesma, G. Srdanov, F. Wudl, G.L. Kenyon, Am. Chem. Soc. 115 (15) (1993) 6506-6509.
17. S. Bosi, T.D. Ros, G. Spalluto, M. Prato, Eur. J. Med. Chem. 38 (2003) 913-923.
18. R. Sijbesma, G. Srdanov, F. Wudl, J.A. Castoro, C. Wilkins, S.H. Friedman, D.L. DeCamp, G. Kenyon, J. Am. Chem. Soc. 115 (1993) 6510-6512.
19. P. Rajagopalan, F. Wudl, R.F. Schinazi, F.D. Boudinot, Antimicrob. Agents Chemother. 40 (10) (1996) 2262-2265.
20. G.L. Marcorin, T.D. Ros, S. Castellano, G. Stefancich, I. Bonin, S. Miertus, M. Prato, Org. Lett. 2 (25) (2000) 3955-3958.
21. S. Bosi, T.D. Ros, G. Spalluto, J. Balzarinib, M. Pratoa, Bioorg. Med. Chem. Lett. 13 (2003) 4437-4440.
22. S. Marchesan, T.D. Ros, G. Spalluto, J. Balzarinib, M. Prato, Bioorg. Med. Chem. Lett. 15 (2005) 3615-3618.
23. V.S. Lee, P. Nimmanpipug, O. Aruksakunwong, S. Promsri, P. Sompornpisut, S. Hannongbua, J. Mol. Graph. Model. 26 (2007) 558-570.
24. M. Ibrahim, N.A. Saleh, W.M. Elshemey, A.A. Elsayed, J. Comput. Theor. Nanosci. 7 (4) (2010) 224-227.
25. M. Ibrahim, N.A. Saleh, A.J. Hameed, W.M. Elshemey, A.A. Elsayed, J. Spectrochim. Acta, Part A: Mol. Biomol. Spectrosc. 75 (2) (2010) 702-709.
26. Windows Molecular Modeling System; Hyperchem Release 7.5; Hypercube/Autodesk, Hypercube: Gainesville, FL, 2000.
27. J.J.P. Stewart, J. Comput. Chem. 10 (1989) 209-220.
28. C.C. Roothaan, J. Rev. Mod. Phys. 23 (1951) 69-89.
29. P.E. Gill, W. Murray, M.H. Wright, Practical Optimization, Academic Press, New York, 1981.
30. J.J.P. Stewart, SCIGRESS, Version 2.9.0, Fujitsu Limited, United States, 2009.
31. M.K. Parai, D.J. Huggins, H. Cao, M.N. Nalam, A. Ali, C.A. Schiffer, B. Tidor, T.M. Rana, J. Med. Chem. 55 (2012) 6328-6341.
32. J. Lii, N.L. Allinger, J. Am. Chem. Soc. 111 (1989) 8576-8582.
33. I. Muegge, Perspect. Drug Discov. Des. 20 (2000) 99-114.
34. I. Muegge, J. Med. Chem. 49 (2006) 5895-5902.
35. M. Xue, M. Zheng, B. Xiong, Y. Li, H. Jiang, J. Shen, J. Chem. Inf. Model. 50 (8) (2010) 1378-1386.
36. Q. Shen, B. Xiong, M. Zheng, X. Luo, C. Luo, X. Liu, Y. Du, J. Li, W. Zhu, J. Shen, H. Jiang, J Chem. Inf. Model. 51 (2) (2011) 386-397.
37. M.L. Lakhanpal, Fundamentals of Chemical Thermodynamics, Tata McGraw-Hill Publishing Company Limited, 1983.
38. G. Thomas, Fundamentals of Medicinal Chemistry, John Wiley & Sons, England, 2003.
39. M. Ibrahim, N.A. Saleh, W.M. Elshemey, in: M.T.H. Khan (Ed.), Recent Trends on QSAR in the Pharmaceutical Perceptions, Bentham Science Publisher, Netherlands, 2012, pp. 360-391.