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The aim of this study was to synthesize and examine the molecular docking of a Mo(VI) complex [Mo(dien)O 3 ] ( 1 ), {N 1 -[2-(amino)ethyl]ethane-1,2-diamine}-[tris(oxido)]-molybdenum(VI) as a potential antivirus drug against the SARS-CoV-2, HIV and polio viruses. [Mo(dien)O 3 ] ( 1 ) was fully characterized, including single crystal x-ray crystallography. The complex was crystallized in the orthorhombic crystal system with  Pbcm  space group and has distorted octahedral coordination geometry. DFT calculations have been explored for structure-property relationships. The Hirshfeld surface analysis and 2D fingerprint plots were also performed to investigate intermolecular interactions in the crystal structure. Antibacterial activities of  1  were also studied. In order to have insight into the potential application of  1  as an effective antivirus agent, we have examined the molecular docking of  1  with SARS-CoV-2 M pro  (PDB ID: 7N0I), HIV virus (PDB ID: 6MCF) , Polio virus (PDB ID: 1HXS), and DNA duplex dodecamer (PDB ID: 1BNA). The molecular docking results reveal that  1  with M pro  of SARS-CoV-2, HIV-1 RNA and Polio virus resulted in binding energies (ΔG) of −9.9 kcal/mol, −8.8 kcal/mol and −8.4 kcal/mol with good inhibition constant (K i ) of 6.539 µM, 5.113 µM and 4.237 µM, respectively. Overall, in silico molecular docking predicts potential antivirus effects of  1  against the virus of SARS CoV-2, HIV, and Polio.

journal of coordination chemistry

Design and molecular docking studies of {N 1 -[2-(amino)ethyl]ethane-1,2-diamine}-[tris(oxido)]-molybdenum(VI) complex as a potential antivirus drug: from synthesis to structure