eng Chemometric and Molecular Modeling Study of 1H-Indole-3-acetic Acid Derivatives with Auxin Activity
hrv Kemometričko proučavanje i molekularno modeliranje derivata 1H-indol-3-octene kiseline s auksinskom aktivnošću
Kiralj, Rudolf; Ferreira, Márcia M. C.
Croatica Chemica Acta Vol. 78, No. 4, 2005
Quantitative Structure-Activity Relationship (QSAR) study on 22 1H-indole-3-acetic acid derivatives with auxin activity was performed by means of Principal Component Analysis (PCA), Hierarchical Cluster Analysis (HCA), Partial Least Squares Regression (PLS) and Multiple Linear Regression (MLR). Molecular geometry of the auxins was optimized at MMFF94 and ab initio B3LYP 6-31G** levels. Modeling of complexes of some auxin molecules with the auxin binding protein 1 (ABP1) was also carried out. Parsimonius PLS and MLR models for prediction of opti...
Hrčak ID: 2542
Radman, Sanja; Maras, Elena; Jerković, Igor
Croatica Chemica Acta Vol. 94, No. 4, 2021
Volatile organic compounds (VOCs) of Petrosia ficiformis were investigated for the first time. The VOCs from fresh and air-dried sponge were obtained by hydrodistillation and headspace-solid phase microextraction and they were analysed by coupled gas chromatography-mass spectrometry. Aliphatic compounds with octan-3-one (up to 24.02 %), oct-1-en-3-ol (up to 8.65 %) and heptadecane (up to 39.37 %) were the most abundant in the fresh sponge along with benzaldehyde (up to 18.59 %) and diisobutyl phthalate (up to 8.44 %). Higher percentage of N,N...
Hrčak ID: 281136