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- Title
Theoretical study of the structure and antimicrobial activity of horminone.
- Authors
Nicolás, Inés; Vilchis, Martha; Aragón, Nidia; Miranda, René; Hojer, Germund; Castro, Miguel
- Abstract
The structural and electronic parameters of the horminone molecule, an abietan diterpene quinone, were studied by means of all-electron calculations using HartreeFock and density functional theory-based methods, as implemented in the Gaussian98 program. The 6-31G orbital basis sets were used for the C, H, O, and Mg atoms. The results allow the identification of the negative site of horminone (HM) most favorable for its binding to the Mg2+ ion. The HMMg2+ complex is assumed to play a significant role in the antibacterial activity. First, it penetrates the membrane cell. Then, through its interaction with rRNA, it inhibits the protein synthesis in several types of bacteria. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 411421, 2003
- Publication
International Journal of Quantum Chemistry, 2003, Vol 93, Issue 6, p411
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.10581