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

Abstract

The present investigation uses a dual approach to study the copper (II) complex [Cu(phen) 3 ]. (ClO 4) 2 .HL.CH 3 CN (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 (M pro) of COVID-19 spike protein. Interestingly, the results are found quite encouraging where the binding affinity and inhibition constant were found to be À 8.400 kcal/mol and 0.661 μM, respectively, for the bestdocked confirmation of [Cu(II)(Phen) 3 ] + 2 complex with M pro 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 (À 6.293 kcal/mol), hydroxychloroquine (À 5.573 kcal/mol) and remdesivir (À 6.352 kcal/mol) with M pro 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.

Synthesis, crystal structure, computational study and anti-virus effect of mixed ligand copper (II) complex with ONS donor Schiff base and 1, 10-phenanthroline

“…For instance, the binding affinity of the ligand (H 2 L) and copper (II) complex [Cu(L)(phen)]( 1 ) was found to be better than recently docked results of chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) with M pro protein [65] . The inhibitory activity results is comparable with our previous work on copper(II) coordination complex [38] .…”

“…Copper or their compounds can be a powerful weapon in the fight against COVID-19 and future pandemics [ 36 , 37 ]. Recently, our lab has synthesized a novel copper (II) complex [38] and studied its binding affinity and inhibition constant (-8.400 kcal/mol and 0.661 μM, respectively) for the main protease (M pro ) of COVID-19 spike protein (PDB ID: 6LU7 ). Unlike the previous studies, we report here, synthesis of a tridentate Schiff base ligand (H 2 L) and a square pyramidal copper (II) complex [Cu(L)(phen)]( 1 ) ( Scheme 1 ) and its structural properties and binding affinities with main protease (M pro ) of COVID-19 spike protein (PDB ID: 7C8U ) is studied by molecular docking methods to find a possible therapeutic drug candidate for COVID-19 virus.…”

Experimental and computational study of naphthalimide derivatives: Synthesis, optical, nonlinear optical and antiviral properties

“…A careful analysis of Table 4 reveals that all three compounds exhibit reasonable interaction energies, because a higher negative binding interaction energy implies a greater binding probability of the ligand with the protein. The binding interaction energies of 5a , 5b , and 5c are −7.9, −6.7, and −8.3, and −7.4, −6.8, and −8.6 kcal/mol with the Mᴾᴿᴼ and spike proteins of SARS-CoV-2, respectively, which are reasonably good as compared with previous investigations with same methodology [19] , [20] . Table 4 also indicates that the binding affinity of 5c with the spike protein is higher than that with Mᴾᴿᴼ.…”

Synthesis and characterization of novel copper(ii) complexes as potential drug candidates against SARS-CoV-2 main protease

“…23 Schiff bases and their complexes are known for their various antiviral properties and copper complexes have recently been identified as potential drug candidates [24][25][26] against SARS-CoV-2. The use of copper complexes in antiviral applications is an emerging trend and it becomes very important to explore the potential role of transition metal complexes as the alternative therapeutic option 27,28 against SARS-CoV-2 and other mutant strains of SARS-CoV-2. Furthermore, in silico molecular docking studies have become an important tool to screen transition metal complexes for therapeutic strategies 29,30 to combat SARS-CoV-2.…”