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  • Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a trinuclear zinc complex with N -phenylanthranilic acid ligands
Title: Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a trinuclear zinc complex with N -phenylanthranilic acid ligands
The structure of a trinuclear zinc complex, hexakis(μ 2 -2-anilinobenzoato)diaquatrizinc(II), [Zn 2 (C 13 H 10 NO 2 ) 6 (H 2 O) 2 ] or (NPA) 6 Zn 3 (H 2 O) 2 (NPA is 2-anilinobenzoate or N -phenylanthranilate), is reported. The complex crystallizes in the triclinic space group P -1 and the central Zn II atom is located on an inversion center. The NPA ligand is found to coordinate via the carboxylate O atoms with unique C—O bond lengths that support an unequal distribution of resonance over the carboxylate fragment. The axial H 2 O ligands form hydrogen bonds with neighboring molecules that stabilize the supramolecular system in rigid straight chains, with an angle of 180° along the c axis. π stacking is the primary stabilization along the a and b axes, 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 (M pro ) in SARS-CoV-2 in a different location from Remdesivir, but with a similar binding strength.  more » « less
Award ID(s):
1847926
PAR ID:
10350764
Author(s) / Creator(s):
; ; ; ; ; ;
Date Published:
Journal Name:
Acta Crystallographica Section C Structural Chemistry
Volume:
78
Issue:
4
ISSN:
2053-2296
Page Range / eLocation ID:
231 to 239
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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