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A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation
A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation
| datacite.subject.fos | oecd::Natural sciences | |
| dc.contributor.author | Thanh Q. Bui | |
| dc.contributor.author | Huynh Thi Phuong Loan | |
| dc.contributor.author | Tran Thi Ai My | |
| dc.contributor.author | Duong Tuan Quang | |
| dc.contributor.author | Bui Thi Phuong Thuy | |
| dc.contributor.author | Vo Duy Nhan | |
| dc.contributor.author | Phan Tu Quy | |
| dc.contributor.author | Pham Van Tat | |
| dc.contributor.author | Duy Quang Dao | |
| dc.contributor.author | Nguyen Tien Trung | |
| dc.contributor.author | Lam K. Huynh | |
| dc.contributor.author | Nguyen Thi Ai Nhung | |
| dc.date.accessioned | 2022-11-04T04:05:42Z | |
| dc.date.available | 2022-11-04T04:05:42Z | |
| dc.date.issued | 2020 | |
| dc.description.abstract | Ribavirin and remdesivir have been preclinically reported as potential drugs for the treatment of SARS-CoV- 2 infection, while light silver tetrylene complexes (NHEPh–AgCl and (NHEPh–AgCl)2 with E ¼ C, Si, and Ge) have gained significant interest due to their promising applicability on the cytological scale. Firstly, the structures and bonding states of silver–tetrylene complexes (NHE–Ag) and bis-silver–tetrylene complexes (NHE–Ag-bis) were investigated using density functional theory (DFT) at the BP86 level with the def2-SVP and def2-TZVPP basis sets. Secondly, the inhibitory capabilities of the carbene complexes (NHC–Ag and NHC–Ag-bis) and the two potential drugs (ribavirin and remdesivir) on human-protein ACE2 and SARS-CoV-2 protease PDB6LU7 were evaluated using molecular docking simulation. The carbene ligand NHC bonds in a head-on configuration with AgCl and (AgCl)2, whereas, the other NHE (E ¼ Si and Ge) tetrylene ligands bond in a side-on mode to the metal fragments. The bond dissociation energy (BDE) of the NHE–Ag bond in the complex families follows the order of NHC–Ag > NHSi–Ag > NHGe–Ag and NHSi–Ag-bis > NHGe–Ag-bis > NHC–Ag-bis. The natural bond orbital analysis implies that the [NHEPh/AgCl] and [(NHEPh)2/(AgCl)2] donations are derived mainly from the s- and pcontributions of the ligands. The docking results indicate that both the ACE2 and PDB6LU7 proteins are strongly inhibited by silver–carbene NHC–Ag, bis-silver–carbene NHC–Ag-bis, ribavirin, and remdesivir with the docking score energy values varying from 17.5 to 16.5 kcal mol 1 and 16.9 to 16.6 kcal mol 1, respectively. The root-mean-square deviation values were recorded to be less than 2 A in all the calculated systems. Thus, the present study suggests that silver–carbene NHC–Ag and bissilver– carbene NHC–Ag-bis complexes are potential candidates to inhibit ACE2 and PDB6LU7, and thus potentially conducive to prevent infection caused by the SARS-CoV-2 virus. | |
| dc.identifier.doi | 10.1039/d0ra05159d | |
| dc.identifier.uri | http://repository.vlu.edu.vn:443/handle/123456789/930 | |
| dc.language.iso | en_US | |
| dc.relation.ispartof | RSC Advances | |
| dc.relation.issn | 2046-2069 | |
| dc.title | A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation | |
| dc.type | journal-article | |
| dspace.entity.type | Publication | |
| oaire.citation.issue | 51 | |
| oaire.citation.volume | 10 |