Design and molecular docking studies of {N¹-[2-(amino)ethyl]ethane-1,2-diamine}-[tris(oxido)]-molybdenum(VI) complex as a potential antivirus drug: from synthesis to structure

Abstract

The aim of this study was to synthesize and examine the molecular docking of a Mo(VI) complex [Mo(dien)O₃] (1), {N¹-[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)O₃] (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.

Keywords:

• Mo(VI) complex
• molecular docking
• SARS-CoV-2
• HIV-virus
• Polio virus

Acknowledgements

The authors are thankful to the Sophisticated Analytical Instrument Facility (SAIF), IIT Madras, India for single crystal data collection of the Mo(VI) complex [Mo(dien)O₃] (1). For computer time, this research used the resources of the computational facility at the Department of Chemistry, NIT Patna, India.

Disclosure statement

The authors declare no conflict of interest.