Inhibitability of Carbene and Silylene Complexes against Rhizoctonia solani and Magnaporthe oryzae: An in silico Study| Chapter 1 | Current Topics on Chemistry and Biochemistry Vol. 7

 Copper carbenes and silylenes are deliberate for the inhibitory effect of the considered composites towards Rhizoctonia solani (PDB-4G9M) and Magnaporthe oryzae (PDB-6JBR) in rice.Quantum synthetic calculations of copper carbene and silylene aggregates (Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2) were obtained utilizing density working theory (DFT). Their inhibitability towards the guide proteins (4G9M; 6JBR) was evaluated using microscopic docking reasoning. Quantum chemical study predicts the strength of the studied complexes. Their photoelectric configurations are justified and very conducive to intermolecular interplay. Regarding the carbenes/silylenes-4G9M structures, the support is estimated in the order [Cu-NHC2]-4G9M (DS -12.9 kcal.mol-1) > [Cu-NHSi1]-4G9M (DS -11.8 kcal.mol-1) = [Cu-NHSi2]-4G9M (DS -11.7 kcal.mol-1) > [Cu-NHC1]-4G9M (DS -11.4 kcal.mol-1); while the order for the carbenes/silylenes-6JBR adducts is [Cu-NHSi2]-6JBR (DS -13.4 kcal.mol-1) > [Cu-NHC2]-6JBR (DS -13.0 kcal.mol-1) = [Cu-NHSi1]-6JBR (DS -12.6 kcal.mol-1) > [Cu-NHC1]-6JBR (DS -12.3 kcal.mol-1). The findings concerning this study reveal that policeman-carbenes and copper-silylenes have the potential to cover against the infection of fungi Rhizoctonia solani and Magnaporthe oryzae, that encourages further research.

Author(s) Details:

Nguyen Thi Ai Nhung,
Department of Chemistry, University of Sciences, Hue University, Hue City, 530000, Vietnam.

Please see the link here: https://stm.bookpi.org/CTCB-V7/article/view/9223