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

Swah Mohd Nashre-Ul-Islam; Kamala Kanta Borah; Muhammad Asam Raza; Füreya Elif Öztürkkan

doi:10.1016/j.poly.2023.116304

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

Polyhedron. 2023 Mar 15:233:116304. doi: 10.1016/j.poly.2023.116304. Epub 2023 Jan 21.

Authors

Swah Mohd Nashre-Ul-Islam¹, Kamala Kanta Borah¹, Muhammad Asam Raza², Füreya Elif Öztürkkan³

Affiliations

¹ Department of Chemistry, Mangaldai College, Assam 784125, India.
² Department of Chemistry, Hafiz Hayat Campus, University of Gujrat, Gujrat, Pakistan.
³ Department of Chemical Engineering, Kafkas University, Kars, Turkey.

Abstract

A new Zn(II) coordination polymer based on o-phthalato (Phth) and 2-aminopyridine (2-Ampy) viz. {[Zn(2-Ampy)₂(Phth)]∙(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-H⋯O and π⋯π interactions. 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.

Keywords: ADMET calculation; Hirshfeld surface analysis; Molecular docking; Theoretical study; Zn(II) polymer.