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Theoretical study of the structure and antimicrobial activity of horminone
Author(s) -
Nicolás Inés,
Vilchis Martha,
Aragón Nidia,
Miranda René,
Hojer Germund,
Castro Miguel
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10581
Subject(s) - chemistry , antimicrobial , density functional theory , computational chemistry , molecule , antibacterial activity , stereochemistry , bacteria , organic chemistry , biology , genetics
The structural and electronic parameters of the horminone molecule, an abietan diterpene quinone, were studied by means of all‐electron calculations using Hartree–Fock 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 Mg 2+ ion. The HM–Mg 2+ 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: 411–421, 2003