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. Issue 2 (17th January 2023)

• Record Type: Journal Article
• Authors: Kumar, Sunil; Choudhary, Mukesh
• Is Part Of: Journal of coordination chemistry. Volume 76:Issue 2(2023)
• Page Start: 322
• Page End: 344
• Publication Date: 2023-01-17
• Subjects: Mo(VI) complex -- molecular docking -- SARS-CoV-2 -- HIV-virus -- Polio virus; Coordination compounds -- Periodicals; 541.2242
• DOI: 10.1080/00958972.2023.2173589
• Languages: English
• ISSNs: 0095-8972

Abstract

Abstract: The aim of this study was to synthesize and examine the molecular docking of a Mo(VI) complex [Mo(dien)O3 ] (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)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 (Ki ) 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. Abstract : UF0001