Ab initio studies of aromatic‐aromatic and aromatic‐polar interactions in the binding of substrate and inhibitor to dihydrofolate reductase Journal Article

  


Authors: Sapse, A. M.; Schweitzer, B. S.; Dicker, A. P.; Bertino, J. R.; Frecer, V.
Article Title: Ab initio studies of aromatic‐aromatic and aromatic‐polar interactions in the binding of substrate and inhibitor to dihydrofolate reductase
Abstract: Aromatic‐aromatic and aromatic‐polar interactions are investigated by performing ab initio Hartree‐Fock calculations. Binding energies and optimum distances between subsystems are obtained. It is found that the binding energy between two benzene rings is of 3.1 kcal/mol when correlation effects are included, while the serine aromatic complexes energies of binding range from 1.9 to 3.1 kcal/mol. Copyright © 1992, Wiley Blackwell. All rights reserved
Keywords: serine; hydrogen bonding; binding sites; dihydrofolate reductase; folic acid antagonists; tetrahydrofolate dehydrogenase; enzyme substrate complex; imidazoles; aromatic compound; mathematics; benzene; article; enzyme inhibitor interaction; aromatic‐aromatic; aromatic‐polar
Journal Title: International Journal of Peptide and Protein Research
Volume: 39
Issue: 1
ISSN: 0367-8377
Publisher: Wiley-Blackwell Publishing, Inc.  
Date Published: 1992-01-01
Start Page: 18
End Page: 23
Language: English
DOI: 10.1111/j.1399-3011.1992.tb01550.x
PUBMED: 1299221
PROVIDER: scopus
DOI/URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-0026570384&doi=10.1111%2fj.1399-3011.1992.tb01550.x&partnerID=40&md5=c54afe80ee3f644e3384ac8ce29bfc61
Notes: Article -- Export Date: 30 July 2019 -- Source: Scopus
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MSK Authors
  1. Joseph Bertino
    363 Bertino
  2. Adam P. Dicker
    15 Dicker
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