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
Mangaldai College, Hindistan
Kamala Kanta Borah
Mangaldai College, Hindistan
Mangaldai College, Hindistan
Muhammad Asam Raza
University Of Gujrat, Pakistan
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)
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| 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 / 116304–0 | 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 Nsingle bondH⋯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 … |
| Anahtar Kelimeler |
| ADMET calculation | Hirshfeld surface analysis | Molecular docking | Theoretical study | Zn(II) polymer |
Science Direct
Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study
| Atıf Sayıları | |
| Google Scholar | 1 |
| Web of Science | 1 |
| Scopus | 2 |