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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
Türkiye
Kamala Kanta Borah
Mangaldai College, Türkiye
Muhammad Asam Raza
University Of Gujrat, Türkiye
Doç. Dr. Füreya Elif ÖZTÜRKKAN Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye
Devamını Göster
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
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı POLYHEDRON
Dergi ISSN 0277-5387 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q2
Makale Dili İngilizce
Basım Tarihi 03-2023
Cilt No 233
Sayı 1
Doi Numarası 10.1016/j.poly.2023.116304
Makale Linki http://dx.doi.org/10.1016/j.poly.2023.116304