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
Thanh Q. Bui, Huynh Thi Phuong Loan, Tran Thi Ai My, Dương Tuấn Quang, Bùi Thị Phương Thuý, Vo Duy Nhan, Phan Tứ Quý, Phạm Văn Tất, Duy Quang Dao, Nguyễn Tiến Trung, Lam K. Huynh, Nguyen Thi Ai Nhung
Abstract
, 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.
Topics & Concepts
Density functional theoryDocking (animal)ChemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)NanotechnologyStereochemistryComputational chemistryMaterials scienceInfectious disease (medical specialty)MedicineDiseaseNursingPathologyN-Heterocyclic Carbenes in Organic and Inorganic ChemistryCatalytic Cross-Coupling ReactionsOrganometallic Complex Synthesis and Catalysis