Inhibitability of Carbene and Silylene Complexes against Rhizoctonia solani and Magnaporthe oryzae: An in silico Study

Copper carbenes and silylenes are considered for the inhibitory effect of the considered complexes towards Rhizoctonia solani (PDB-4G9M) and Magnaporthe oryzae (PDB-6JBR) in rice.

Quantum chemical calculations of copper carbene and silylene complexes (Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2) were obtained using density functional theory (DFT). Their inhibitability towards the targeted proteins (4G9M; 6JBR) was evaluated using molecular docking analysis. Quantum chemical analysis predicts the stability of the studied complexes. Their electronic configurations are justified and highly conducive to intermolecular interaction. Regarding the carbenes/silylenes-4G9M structures, the stability 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 of this study reveal that copper-carbenes and copper-silylenes have the potential to protect against the infection of fungi Rhizoctonia solani and Magnaporthe oryzae, which encourages further research.