Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study
Yazarlar (4)
Swah Mohd. Nashre-Ul-Islam
Mangaldai College, Hindistan
Kamala Kanta Borah
Mangaldai College, Hindistan
Muhammad Asam Raza
University Of Gujrat, Pakistan
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Polyhedron (Q2) | ||
| Dergi ISSN | 0277-5387 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2023 |
| Cilt / Sayı / Sayfa | 233 / 1 / – | DOI | 10.1016/j.poly.2023.116304 |
| Makale Linki | http://dx.doi.org/10.1016/j.poly.2023.116304 | ||
| Özet |
| 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[sbnd]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. |
| Anahtar Kelimeler |
| Zn(II) polymer | Hirshfeld surface analysis | Theoretical study | Molecular docking | ADMET calculation |