Synthesis of Copper(II) Coordination Complex, Its Molecular Docking and Computational Exploration for Novel Functional Properties: A Dual Approach

Bharti Mohan, Shabbir Muhammad, Abdullah G. Al-Sehemi, Sulakshna Bharti, Santosh Kumar, Mukesh Choudhary

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


The present investigation uses a dual approach to study the copper (II) complex [Cu(phen)3]. (ClO4)2.HL.CH3CN (1) and its cationic complex- [Cu(II)(phen)3]2+ (1 a), where, HL = 4-Bromo-2((Z) -(naphthalene-4-ylimino)methyl)phenol, phen=1,10-phenanthroline. The complex (1) crystallized in the triclinic system of the space group P-1 with two molecules in the unit cell and reveals a distorted octahedral geometry. Inspiring by recent developments to find a potential inhibitor for the COVID-19 virus, we have also performed molecular docking study of [Cu(phen)3]+2 to see if our novel complex shows an affinity for the main protease (Mpro) of COVID-19 spike protein. Interestingly, the results are found quite encouraging where the binding affinity and inhibition constant were found to be −8.400 kcal/mol and 0.661 μM, respectively, for the best-docked confirmation of [Cu(II)(Phen)3]+2 complex with Mpro protein. This binding affinity is reasonably well as compared to recently known antiviral drugs. For instance, the binding affinity of [Cu(II)(Phen)3]+2 complex is found to be better than recently docking results of chloroquine (−6.293 kcal/mol), hydroxychloroquine (−5.573 kcal/mol) and remdesivir (−6.352 kcal/mol) with Mpro protein. Thus, we believe the broad-spectrum functional properties of our complex will provoke not only the interest of material chemists in materials designing but also incite the drug designing community.
Original languageEnglish (US)
Pages (from-to)738-745
Number of pages8
Issue number4
StatePublished - Jan 26 2021
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-15
Acknowledgements: The authors are thankful to the Institute of Research and Consulting Studies at King Khalid University for supporting this research through grant number 2-N-20/22 and the support of Research Center for Advanced Materials Science is highly acknowledged. For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. The authors thank the Sophisticated Analytical Instrument Facility (SAIF), IIT Madras for single crystal data collection of (1).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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