A new Zn(II) coordination polymer based on o -phthalato (Phth) and 2-aminopyridine (2-Ampy) viz. {[Zn(2 - Ampy) 2 (Phth)]∙(H 2 O)]} 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.
Keyphrases
- molecular docking
- solid state
- sars cov
- molecular dynamics simulations
- room temperature
- high resolution
- drug delivery
- crystal structure
- heavy metals
- electron microscopy
- single molecule
- ionic liquid
- cancer therapy
- human health
- risk assessment
- mass spectrometry
- molecular dynamics
- adverse drug
- emergency department
- drug induced
- electronic health record