Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

A new Zn(II) coordination polymer based on o-phthalato (Phth) and 2-aminopyridine (2-Ampy) viz. {[Zn(2- Ampy)2(Phth)]center dot(H2O)]}n (1) has been synthesized at room temperature and characterized by elemental analyses, electronic spectroscopy, FT -IR spectroscopy, thermal analysis (TGA/DSC), powder X-ray diffraction (PXRD) and single crystal X-ray diffraction. The basic trimeric units of 1 form a polymeric chain by N-HMIDLINE HORIZONTAL ELLIPSISO and pi MIDLINE HORIZONTAL ELLIPSIS pi in-teractions. These polymeric chains interconnect through various non-covalent interactions in two perpendicular directions to ultimately give rise to a 3D architecture of 1. The interesting non-covalent interactions in 1, contributing to its stability in the solid state are studied by Hirshfeld surface analysis and other different theoretical tools. Molecular docking study of 1 is performed against six different proteins of SARS-CoV-2. The drug potential of the synthesized compound is evaluated by ADMET calculations.

Automated summary

A new Zn(II) coordination polymer based on o-phthalato and 2-aminopyridine has been synthesized and characterized. The stability and non-covalent interactions of the compound in the solid state have been investigated, and its potential as an anti-SARS-CoV-2 drug has been evaluated through molecular docking and ADMET calculations.