In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae
Copper lighter tetrylenes are promising for inhibition towards Rhizoctonia solani-based protein PDB-4G9M and Magnaporthe oryzae-based PDB-6JBR in rice. Quantum properties of four hypothetic copper complexes of carbenes and silylenes (Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2) were examined using the...
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/5555521 |
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| author | Nguyen Thi Thanh Hai Thanh Q. Bui Tran Thi Ai My Huynh Thi Phuong Loan Tran Thai Hoa Phan Tu Quy Nguyen Thi Thu Thuy Dang Thanh Nhan Nguyen Thi Ai Nhung |
| author_facet | Nguyen Thi Thanh Hai Thanh Q. Bui Tran Thi Ai My Huynh Thi Phuong Loan Tran Thai Hoa Phan Tu Quy Nguyen Thi Thu Thuy Dang Thanh Nhan Nguyen Thi Ai Nhung |
| author_sort | Nguyen Thi Thanh Hai |
| collection | DOAJ |
| description | Copper lighter tetrylenes are promising for inhibition towards Rhizoctonia solani-based protein PDB-4G9M and Magnaporthe oryzae-based PDB-6JBR in rice. Quantum properties of four hypothetic copper complexes of carbenes and silylenes (Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2) were examined using the density functional theory. Their inhibitability towards the targeted proteins was evaluated using molecular docking simulation. Quantum analysis predicts the stability of the investigated complexes and thus their practical existability and practicable synthesisability. Their electronic configurations are justified as highly conducive to intermolecular interaction. Regarding ligand-protein as carbenes/silylenes-4G9M inhibitory 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). In contrast, the corresponding order for the carbenes/silylenes-6JBR systems 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). In theory, this study suggests a potentiality of copper lighter tetrylenes and their derivatives against the infection of fungi Rhizoctonia solani and Magnaporthe oryzae, thus encouraging attempts for experimental developments. |
| format | Article |
| id | doaj-art-5e682b014fa64eb2af7230963a4daffe |
| institution | Kabale University |
| issn | 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-5e682b014fa64eb2af7230963a4daffe2025-02-03T01:04:12ZengWileyJournal of Chemistry2090-90712021-01-01202110.1155/2021/5555521In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzaeNguyen Thi Thanh Hai0Thanh Q. Bui1Tran Thi Ai My2Huynh Thi Phuong Loan3Tran Thai Hoa4Phan Tu Quy5Nguyen Thi Thu Thuy6Dang Thanh Nhan7Nguyen Thi Ai Nhung8Department of ChemistryDepartment of ChemistryDepartment of ChemistryDepartment of ChemistryDepartment of ChemistryDepartment of Natural Sciences and TechnologyFaculty of AgronomyFaculty of Forestry AgricultureDepartment of ChemistryCopper lighter tetrylenes are promising for inhibition towards Rhizoctonia solani-based protein PDB-4G9M and Magnaporthe oryzae-based PDB-6JBR in rice. Quantum properties of four hypothetic copper complexes of carbenes and silylenes (Cu-NHC1, Cu-NHC2, Cu-NHSi1, and Cu-NHSi2) were examined using the density functional theory. Their inhibitability towards the targeted proteins was evaluated using molecular docking simulation. Quantum analysis predicts the stability of the investigated complexes and thus their practical existability and practicable synthesisability. Their electronic configurations are justified as highly conducive to intermolecular interaction. Regarding ligand-protein as carbenes/silylenes-4G9M inhibitory 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). In contrast, the corresponding order for the carbenes/silylenes-6JBR systems 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). In theory, this study suggests a potentiality of copper lighter tetrylenes and their derivatives against the infection of fungi Rhizoctonia solani and Magnaporthe oryzae, thus encouraging attempts for experimental developments.http://dx.doi.org/10.1155/2021/5555521 |
| spellingShingle | Nguyen Thi Thanh Hai Thanh Q. Bui Tran Thi Ai My Huynh Thi Phuong Loan Tran Thai Hoa Phan Tu Quy Nguyen Thi Thu Thuy Dang Thanh Nhan Nguyen Thi Ai Nhung In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae Journal of Chemistry |
| title | In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae |
| title_full | In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae |
| title_fullStr | In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae |
| title_full_unstemmed | In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae |
| title_short | In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae |
| title_sort | in silico inhibitability of copper carbenes and silylenes against rhizoctonia solani and magnaporthe oryzae |
| url | http://dx.doi.org/10.1155/2021/5555521 |
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