Simple and general criterion for "in silico" screening of candidate HIV drugs

Current Pharmaceutical Biotechnology

Volumn 14, Issue 5, 2013, Pages 561-569

  Veljkovic, Nevena ^a   Glisic, Sanja ^a   Prljic, Jelena ^a   Perovic, Vladimir ^a   Veljkovic, Veljko ^a  

^a UNIVERSITY OF BELGRADE   (Serbia)

Author keywords

Drug discovery; HAART; HIV; Virtual screening

Indexed keywords

ABACAVIR; ABACAVIR PLUS LAMIVUDINE; ABACAVIR PLUS LAMIVUDINE PLUS ZIDOVUDINE; AMPRENAVIR; ANTIRETROVIRUS AGENT; ATAZANAVIR; DELAVIRDINE; DIDANOSINE; EFAVIRENZ; EMTRICITABINE; EMTRICITABINE PLUS TENOFOVIR DISOPROXIL; ENFUVIRTIDE; ETRAVIRINE; FOSAMPRENAVIR; INDINAVIR; INTEGRASE; LAMIVUDINE; LAMIVUDINE PLUS ZIDOVUDINE; LOPINAVIR PLUS RITONAVIR; NELFINAVIR; NEVIRAPINE; PROTEINASE INHIBITOR; RITONAVIR; SAQUINAVIR; STAVUDINE; TENOFOVIR DISOPROXIL; UNINDEXED DRUG; ZALCITABINE; ZIDOVUDINE;

BIOINFORMATICS; COMPUTER MODEL; HIGHLY ACTIVE ANTIRETROVIRAL THERAPY; HUMAN IMMUNODEFICIENCY VIRUS INFECTION; MOLECULAR DOCKING; MOLECULAR LIBRARY; NONHUMAN; REVIEW; VIRUS ENTRY; VIRUS REPLICATION;

ANTI-HIV AGENTS; ANTIRETROVIRAL THERAPY, HIGHLY ACTIVE; COMPUTATIONAL BIOLOGY; DRUG EVALUATION, PRECLINICAL; HIV INFECTIONS; HUMANS;

EID: 84888243147     PISSN: 13892010     EISSN: 18734316     Source Type: Journal    
DOI: 10.2174/138920101405131111105301     Document Type: Review

References (40)

1. Dixon, S.; McDonald, S.; Roberts, J. The impact of HIV and AIDS on Africa's economic development. BMJ, 2002, 324(7331), 232-234.
2. The-Antiretroviral-Therapy-Cohort-Collaboration. Life expectancy of individuals on combination antiretroviral therapy in high-income countries: a collaborative analysis of 14 cohort studies. Lancet, 2008, 372(9635), 293-299.
3. Broder, S. The development of antiretroviral therapy and its impact on the HIV-1/AIDS pandemic. Antiviral. Res., 2010; 85(1), 1-18.
4. DiMasi, J.A. Risk in new drug development: Approval success rates for investigational drugs. Clin. Pharma. Therapeutics, 2001; 69(5), 297-306.
5. DiMasi, J.A.; Hansen, R.W.; Grabowski, H.G. The price of innovations: new estimates of drug developments cost. J. Health Econ., 2003; 22(2), 151-185.
6. Augen, J. The evolving role of information technology in the drug discovery process. Drug Discov. Today, 2002; 7(5), 315-323.
7. McGee, P. Modeling success with in silico tools. Drug Discov. Today, 2005, 8, 23-28.
8. Reddy, A.S.; Pati, S.P.; Kumar, P.P.; Pradeep, H.N.; Sastry, G.N. Virtual screening and drug discovery-A computational perspective. Curr. Prot. Pep. Sci., 2007, 8(4), 329-351.
9. Todeschini, R.; Consonni, V. Molecular Descriptors for Chemoinformatics, (2 volumes); WILEY-VCH: Weinheim, Germany, 2009.
10. Smoluchowski, M.V. Versuch einer mathematischen Theorie der Koagulationskinetik kolloider Lösungen. Phys. Z., 1916; 17, 129-168.
11. Chapeville, F.; Haenni, A.L. (Editors). Chemical Recognition in Biology; Springer-Verlag: Berlin, 1980.
12. Sharp, K.; Fine, R.; Honig, B. Computer simulations of the diffusion of a substrate to an active site of an enzyme. Science, 1987, 236(4807), 1460-1463.
13. Wiegel, F.W.; DeLisi, C. Evaluation of reaction rate enhancement by reduction in dimensionality. Am. J. Physiol., 1982, 243(5), R475-R479.
14. McCloskey, M.A.; Poo, M.M. Rates of membrane-associated reactions: reduction of dimensionality revisited. J. Cell. Biol., 1986, 102(1), 88-96.
15. Peters, R. Translocation through the nuclear pore complex: selectivity and speed by reduction-of-dimensionality. Traffic, 2005, 6(5), 421-427.
16. Brune, D., Kim, S. Hydrodynamic steering effects in protein association. Proc. Natl. Acad. Sci. USA, 1994, 91(8), 2930-2934.
17. Camacho, C.J.; Kimura, S.R.; DeLisi, C.; Vajda, S. Kinetics of desolvation-mediated protein-protein binding. Biophys. J., 2000, 78(3), 1094-1105.
18. Frohlich, H. Long Range Coherence and Energy Storage in Biological Systems. Int. J. Quantum Chem., 1968, v. II, 641-649.
19. Frohlich, H. Long range coherence and the actions of enzymes. Nature, 1970, 228(5276), 1093.
20. Frohlich, H. The extraordinary dielectric properties of biological materials and the action of enzymes. Proc. Natl. Acad. Sci., 1975, 72(11), 4211-4215.
21. Veljkovic, V. A theoretical approach to preselection of carcinogens and chemical carcinogenesis, Gordon & Breach: New York, 1980.
22. Veljkovic, V.; Lalovic, D., Theoretical prediction of mutagenicity and carcinogenicity of chemical substances. Cancer Biochem. Biophys., 1976, 1(6), 295-298.
23. Veljkovic, V.; Slavic, I. Simple general-model pseudopotential. Phys. Rev. Let., 1972, 29, 105-107.
24. Veljkovic, V. The dependence of the Fermi energy on the atomic number. Phys. Lett., 1973, 45A, 41-42.
25. Veljkovic, V.; Lalovic, D. General model pseudopotential for positive ions. Phys. Lett., 1973, 45A, 59-60.
26. Veljkovic, V.; Lalovic, D. Simple theoretical criterion of chemical carcinogenesis. Experientia, 1977, 33(9), 1228-1229.
27. Veljkovic, V.; Lalovic, D. Correlation between the carcinogenicity of organic substances and their spectral characteristics. Experientia, 1977, 34(10), 1342-1343.
28. Veljkovic, V.; Ajdacic, V. Cytostatic activity of organic compounds and their average quasi-valence number. Experientia, 1977, 34(5), 639-641.
29. Ajdacic, V.; Veljkovic, V. Antibiotic activity of organic compounds and their average quasi-valence number. Experientia, 1977, 34(5), 633-634.
30. Veljkovic, V.; Veljkovic, N.; Este, J.A.; Hüther, A.; Dietrich, U. Application of the EIIP/ISM bioinformatics concept in development of new drugs. Curr. Med. Chem., 2007, 14(4), 441-453.
31. Tintori, C.; Manetti, F.; Veljkovic, N.; Perovic, V.; Hayes, S.; Witvrouw, M.; Debyse, Z.; Vercammen, J.; Veljkovic, V.; Botta, M. Novel virtual screening protocol based on the combined use of molecular modeling and electron-ion interaction potential techniques to design HIV-1 integrase inhibitors. Chem. Infor. Model., 2007, 47(4), 1536-1544.
32. Seifert, M.H.J.; Wolf, K.; Vitt, D. Virtual high-throughput in silico screening. Biosilico, 2003, 1(4), 143-149.
33. Perelson, A.S.; Neumann, A.U.; Markowitz, M.; Leonard, J.M.; Ho, D.D. HIV-1 dynamics in vivo: virion clearence rate, infected cells life-span, and viral generation time. Science, 1996, 271(5255), 1582-1586.
34. Roberts, J.D.; Bebenek, K.; Kunkel, T.A. The accuracy of reverse transcriptase from HIV-1. Science, 1988, 242(4882), 1171-1173.
35. Further information at the Web site: http://chemdb.niaid.nih.gov/ ei/hiv_drug_dev.asp. (Accessed October 11, 2010).
36. Further information at the Web site: http://chemdb.niaid.nih.gov (Accessed October 11, 2010).
37. Further information at the Web site: http://www.asinex.com/prod/ gold.html (Accessed October 11, 2010).
38. Veljkovic, V.; Mouscadet, J.F.; Nevena, V.; Glisic, S.; Debyser, Z. Simple criterion for selection of flavonoid compounds with anti-HIV activity. Bioorg. Med. Chem. Lett., 2007, 17(5), 1226-1232.
39. Wang, Z.; Bennett, E.M.; Wilson, D.J.; Salomon, C.; Vince, R. Rationally designed dual inhibitors of HIV reverse transcriptase and integrase. J. Med. Chem., 2007, 50(15), 3416-3419.
40. Camarasa, M.J.; Valazquez, S.; San-Felix, A.; Perez-Perez, M.J.; Gabo, F. Dimerization inhibitors of HIV-1 reverse transcriptase, protease and integrase: a single mode of inhibition for the three HIV enzymes? Antiviral Res., 2006, 71(2-3), 260-267.