Structure-based design and synthesis of copper(ii) complexes as antivirus drug candidates targeting SARS CoV-2 and HIV

Abstract

This paper describes the structure-based design and synthesis of two novel square-planar trans-N2O2 Cu(ii) complexes [Cu(L1)2] (1) and [Cu(L2)2] (2) of 2-((Z)-(4-methoxyphenylimino)methyl)-4,6-dichlorophenol (L1H) and 2-((Z)-(2,4-dibromophenylimino)methyl)-4-bromophenol (L2H) as potential inhibitors against the main protease of the SARS-CoV-2 and HIV viruses.

New nickel(ii) Schiff base complexes as potential tools against SARS-CoV-2 Omicron target proteins: an in silico approach

“…65 The binding energy of the Ni( ii ) complexes ( 1 ) and ( 2 ) was also better than that of our previously reported metal complexes studied by docking techniques. 29,30…”

“…65 The binding energy of the Ni(II) complexes ( 1) and ( 2) was also better than that of our previously reported metal complexes studied by docking techniques. 29,30 Intermolecular interactions with SARS-CoV-2 Omicron target protein An in silico evaluation of the stability of Ni(II) complexes ( 1) and ( 2) was carried out by computational investigation, which comparatively visualized the intermolecular interactions between the complexes and spike protein of the SARS-CoV-2 omicron variants (PDB ID: 7QTK and 7WK8). Several parameters including van der Waals constants, hydrogen bonds, binding free energies and docked surface areas were used to evaluate their interactions.…”

“…28 Our recent report on the in silico antivirus activity of Schiff bases and their metal complexes supported the earlier view of their potential binding affinity and interactions with the spike protein of SARS-CoV-2. 29,30 In the current epidemiological context, several promising approaches have been developed for novel medicines against SARS-CoV-2 or its variants, where the nature of the interaction between the crystal structure of Ni( ii ) Schiff base complexes with the SARS-CoV-2 spike protein and the Omicron target proteins will be worthwhile to study. Based on the fatality and epidemic nature of SARS-CoV-2 and its Omicron virus, there is an urgent need to design and synthesize novel Ni( ii ) complexes and computationally explore them for the discovery and development of promising drug candidates for the inhibition of alarming Omicron variants of the SARS-CoV-2 virus.…”

Multi-target activity of copper complexes: Antibacterial, DNA binding, and molecular docking with SARS-CoV-2 receptor

“…Hence, many research groups focused on the synthesis of various chemical compounds and testing their activity against SARS-CoV-2 [ [51] , [52] , [53] ]. Recently, various metal complexes have been synthesized and studied molecular docking model against SARS-CoV-2 [ 18 , [54] , [55] , [56] ] and have shown promising results. Therefore, we were also interested to study the molecular docking studies of newly synthesized pendant-armed mixed-ligand copper(II) complexes ( 1 – 6 ) along with standard drugs chloroquine and molnupiravir against the SARS-CoV-2 receptor.…”

Design, synthesis and characterization of novel Ni(II) and Cu(II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus

“…As virus effect is still on rise, there is an urgent need to develop effective drug to control the mortality rate which may rise in near future. A number of literatures are published exploring the anti-SARC-CoV-2 properties of Schiff base metal complexes [16] , [17] , [18] , [19] . This present work describes the structure-based design, synthesis and anti-virus effect of two new coordination complexes, a Ni(II) complex [Ni(L) 2 ] ( 1 ) and a Cu(II) complex [Cu(L) 2 ] ( 2 ) of (E)-N-phenyl-2-(thiophen-2-ylmethylene) hydrazine-1-carbothioamide ( HL ) as antivirus drug candidates against SARS-CoV-2 and HIV virus.…”