NIAID ChemDB

Last updated
ChemDB HIV, Opportunistic Infection and Tuberculosis Therapeutics Database
Content
DescriptionSmall molecules that have been tested against HIV and/or related opportunistic infections
Contact
Research center National Institute of Allergy and Infectious Diseases (NIAID)
Release date1989
Access
Website http://chemdb.niaid.nih.gov/

The ChemDB HIV, Opportunistic Infection and Tuberculosis Therapeutics Database is a publicly available tool developed by the National Institute of Allergy and Infectious Diseases to compile preclinical data on small molecules with potential therapeutic action against HIV/AIDS and related opportunistic infections. [1]

Contents

Characteristics and content

Since 1989, the ChemDB has been updated with information extracted from peer-reviewed published literature, conference proceedings and patents. [2] Data are compiled on compound structure, chemical properties, biological activity (e.g. targeted protein, IC50, EC50, Cytotoxicity, TI, Ki, and or MIC), and reference details (e.g. Author, Journal). [3]

The ChemDB web interface supports searching of biological, textual and chemical data using Oracle Text, the Accelrys Direct chemical search engine, and ChemAxon’s Marvin tools. [1] These tools allow web users to search the database by comparing the degree of similarity or flexibility match to chemical structures that have either been uploaded or drawn. Additional Boolean searches can be combined with structure search to include other fields on interest, the including target organism or Lipinski score. In addition to the publicly available web interface, whole database downloads can be obtained by the scientific research community. [2] The database is used frequently in peer-reviewed scientific research. [4] [5] [6] [7] [8] [9] [10] [11] [12] [13]

Opportunistic pathogens

Opportunistic pathogens included in this database are: [1]

References

  1. 1 2 3 "Division of AIDS Anti-HIV/OI/TB Therapeutics Database". National Institutes of Health, U.S. Department of Health and Human Services. Archived from the original on 2012-01-17. Retrieved 2012-01-24.
  2. 1 2 Rush M, Huffman D, Noble G, Whiting M, Nasr M (August 25–26, 2011). "2011 Meeting on U.S. Govt. Chem. Databases & Open Chemistry". The NIAID ChemDB HIV/AIDS Database.
  3. ↑ "Division of AIDS Anti-HIV/OI/TB Therapeutics Database". User Guide. National Institutes of Health, U.S. Department of Health and Human Services. Retrieved 2012-01-24.
  4. ↑ Hochstein C, Goshorn J, Chang F (2009). "United States National Library of Medicine Drug Information Portal". Med Ref Serv Q. 28 (2): 154–163. doi:10.1080/02763860902816784. PMC   2760770 . PMID   19384716.
  5. ↑ Cheah EL, Heng PW, Chan LW (2010). "Optimization of supercritical fluid extraction and pressurized liquid extraction of active principles from Magnolis officinalis using the Taguchi design". Sep Purif Technol. 71 (3): 293–301. doi:10.1016/j.seppur.2009.12.009.
  6. ↑ Portugal J (2009). "Evaluation of molecular descriptors for antitumor drugs with respect to noncovalent binding to DNA and antiproliferative activity". BMC Pharmacol. 9: 11. doi: 10.1186/1471-2210-9-11 . PMC   2758867 . PMID   19758437.
  7. ↑ Xiong S, Fan J, Kitazato K (2010). "The antiviral protein cyanovirin-N: the current state of its production and applications" (PDF). Appl Microbiol Biotechnol. 86 (3): 805–12. doi:10.1007/s00253-010-2470-1. hdl: 10069/25148 . PMID   20162270. S2CID   35189116.
  8. ↑ Kremb S, Helfer M, Heller W, Hoffmann D, Wolff H, Kleinschmidt A, Cepok S, Hemmer B, Durner J, Brack-Werner R (2010). "EASY-HIT: HIV full-replication technology for broad discovery of multiple classes of HIV inhibitors". Antimicrob Agents Chemother. 54 (12): 5257–68. doi:10.1128/AAC.00515-10. PMC   2981278 . PMID   20876377.
  9. ↑ Serafin K, Mazur P, Bak A, Laine E, Tchertanov L, Mouscadet JF, Polanski J (2011). "Ethyl malonate amides: a diketo acid offspring fragment for HIV integrase inhibition". Bioorg Med Chem. 19 (16): 5000–5. doi:10.1016/j.bmc.2011.06.054. PMID   21767953.
  10. ↑ Durdagi S, Mavromoustakos T, Papdopoulos MG (2008). "3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors". Bioorg Med Chem Lett. 18 (23): 6283–9. doi:10.1016/j.bmcl.2008.09.107. PMID   18951793.
  11. ↑ Prasanna MD, Vondrasek J, Wlodawer A, Bha TN (2005). "Application of InChI to Curate, Index, and Query 3-D Structure". Proteins. 60 (1): 001–004. doi:10.1002/prot.20469. PMID   15861385. S2CID   14294972.
  12. ↑ Sánchez R, Morgado E, Grau R (2005). "A genetic code Boolean structure. I. The meaning of Boolean deduction". Bulletin of Mathematical Biology. 67 (1): 001–014. doi:10.1016/j.bulm.2004.05.005. PMID   15691536. S2CID   10480021.
  13. ↑ Zhang XW (2005). "Generation of predictive pharmacophore model for SARS-coronavirus main proteinase". Eur J Med Chem. 40 (1): 57–62. doi: 10.1016/j.ejmech.2004.09.013 . PMC   7115589 . PMID   15642409.
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