Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a trinuclear zinc complex withN-phenylanthranilic acid ligands
Abstract
The structure of a trinuclear zinc complex, hexakis(μ2-2-anilinobenzoato)diaquatrizinc(II), [Zn2(C13H10NO2)6(H2O)2] or (NPA)6Zn3(H2O)2(NPA is 2-anilinobenzoate orN-phenylanthranilate), is reported. The complex crystallizes in the triclinic space groupP\overline{1} and the central ZnIIatom is located on an inversion center. The NPA ligand is found to coordinateviathe carboxylate O atoms with unique C—O bond lengths that support an unequal distribution of resonance over the carboxylate fragment. The axial H2O ligands form hydrogen bonds with neighboring molecules that stabilize the supramolecular system in rigid straight chains, with an angle of 180° along thecaxis. π stacking is the primary stabilization along theaandbaxes, resulting in a highly ordered supramolecular structure. Docking studies show that this unique supramolecular structure of a trinuclear zinc complex has potential for binding to the main protease (Mpro) in SARS-CoV-2 in a different location from Remdesivir, but with a similar binding strength.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Mar 08, 2022
- Source ID
- 10.1107/s205322962200239x
Entities
People
- Armel L. Mbani O.
- Awawou G. Paboudam
- Evan F. Bonnand
- Jacob P. Brannon
- Kevyn D. Gardner-Ricossa
- Moise O. Agwara
- S Chantal E Stieber
Organizations
- National Science Foundation Directorate for Mathematical & Physical Sciences
- United States Army