Details

Autor(en) / Beteiligte

• Bui, Thanh Q
• Phuong Loan, Huynh Thi
• Ai My, Tran Thi
• Quang, Duong Tuan
• Phuong Thuy, Bui Thi
• Nhan, Vo Duy
• Quy, Phan Tu
• Van Tat, Pham
• Dao, Duy Quang
• Trung, Nguyen Tien
• Huynh, Lam K
• Ai Nhung, Nguyen Thi

Titel

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

Ist Teil von

• RSC advances, 2020-08, Vol.1 (51), p.3961-3974

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2020

Quelle

Free E-Journal (出版社公開部分のみ）

Beschreibungen/Notizen

• Ribavirin and remdesivir have been preclinically reported as potential drugs for the treatment of SARS-CoV-2 infection, while light silver tetrylene complexes (NHE Ph -AgCl and (NHE Ph -AgCl) 2 with E = 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 = 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 [NHE Ph →AgCl] and [(NHE Ph ) 2 →(AgCl) 2 ] donations are derived mainly from the σ- and π-contributions 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 Å in all the calculated systems. Thus, the present study suggests that silver-carbene NHC-Ag and bis-silver-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. Simultaneous inhibition of silver-carbene complexes to ACE2 and PDB6LU7 is conducive for the prevention of SARS-CoV-2 infection: a virtual prediction.