ABSTRACT: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 2ϩ ion. The HM-Mg 2ϩ 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.
Abstract:In this study, a theoretical characterization for three 2,2-diphenyl-1,3,2-oxazaborolidin-5-ones was performed using Density Functional Theory. The analyzed molecules have antifungal activity, making them of particular interest.
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