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A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazole pesticides
A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazole pesticides
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Date
2020
Authors
Bui Thi Phuong Thuy
Tran Thi Ai My
Nguyen Thi Thanh Hai
Huynh Thi Phuong Loan
Le Trung Hieu
Tran Thai Hoa
Thanh Q. Bui
Ho Nhat Tuong
Nguyen Thi Thu Thuy
Doan Kim Dung
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Abstract
Rice, well known as the most important staple food source worldwide, is highly susceptible to many infectious diseases,
especially rice sheath blight caused by fungus Rhizoctonia solani and rice blast caused by fungus Magnaporthe oryzae. The
inhibitory ability of silver- and bis-silver-tetrylene complexes, including Ag-E and bis-Ag-E with E = C, Si, Ge, onto protein
4G9M in Rhizoctonia solani and protein 6JBR in Magnaporthe oryzae was theoretically investigated using molecular docking
simulation methodology. Two commercial pesticides selected as inhibitory references are validamycin for 4G9M and
tricyclazole for 6JBR. The results reveal that bis-silver-tetrylene complexes perform the strongest inhibitory effects towards both
proteins. The structures of the complexes exhibit good site–site binding to both proteins given the observations on the hydrogen
bond interactions, cation–π bonds, π–π bonds, and ionic interactions, interaction distance between amino acids and ligands, and
van der Waals interactions. The inhibitory capacity onto protein 4G9M decreases in the following order: bis-Ag-C > bis-Ag-Si >
bis-Ag-Ge > validamycin > Ag-C ≈ Ag-Si ≈ Ag-Ge. The corresponding order observed from the study for protein 6JBR is bis-
Ag-C > bis-Ag-Si ≈ bis-Ag-Ge > tricyclazole ≈ Ag-C ≈ Ag-Si ≈ Ag-Ge. The study opens a promising approach to tackle rice
blast and rice sheath blight based on a family of silver-tetrylene organometallic chemicals given the theoretical proof of
environment-advanced properties and molecule-scaled effectiveness.
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Keywords
Tetrylenes . Rhizoctonia solani . 4G9M . Magnaporthe oryzae . 6JBR . docking simulation