Simultaneous encapsulation of discrete water hexamer and infinite T4(0)A(0) water tape in the 3D architecture of a hydrated Cu(II) supramolecular dimer: A combined experimental and theoretical study

Nashre-ul-Islam, Swah Mohd; Borah, Kamala Kanta; Ibrahim, Mahmoud A.A.; ÖZTÜRKKAN, FÜREYA ELİF; Raza, Muhammad Asam; Sidhom, Peter A.; Abdelbacki, Ashraf M.M.; Sayed, Shaban R.M.; Khan, Shahzeb; Abass, Kasim Sakran; Rady, Al shimaa S.M.

doi:10.1016/j.inoche.2025.115142

Simultaneous encapsulation of discrete water hexamer and infinite T4(0)A(0) water tape in the 3D architecture of a hydrated Cu(II) supramolecular dimer: A combined experimental and theoretical study

Yazarlar (11)
Swah Mohd Nashre-ul-Islam Mangaldai College, India
Kamala Kanta Borah Mangaldai College, India
Doç. Dr. Füreya Elif ÖZTÜRKKAN Kurum Bilgileri Mühendislik-Mimarlık Fakültesi Kimya Mühendisliği Proses ve Reaktör Tasarımı Özgeçmiş Sayfası İletişim Bilgileri: Kafkas Üniversitesi, Türkiye
Muhammad Asam Raza University of Gujrat, Pakistan
Peter A. Sidhom Faculty of Pharmacy, Egypt
Ashraf M.M. Abdelbacki College of Sciences, Saudi Arabia
Shaban R.M. Sayed College of Sciences, Saudi Arabia
Shahzeb Khan University of Bradford, United Kingdom
Kasim Sakran Abass University of Kirkuk, Iraq
Al shimaa S.M. Rady Faculty of Science, Egypt
Mahmoud A.A. Ibrahim Faculty of Science, Egypt

Devamını Göster

Özet

Herein, a new hydrated Cu(II) supramolecular dimer, namely [Cu2(Phen)4(Phth)2]‧14H2O (1) (where Phen = 1,10-phenanthroline and Phth = o-phthalate) was systematically synthesized at room temperature. In this regard, elemental analyses, electronic spectroscopy, thermal analysis, FT-IR spectroscopy, HRMS, and single-crystal X-ray diffraction were used for characterization. Molecules of 1 self-assembled by significant π–π interactions, leading to a layered structure. Afterward, the layers were layered perpendicularly via C−H⋯O interactions, resulting in a 3D architecture of 1 that encompassed the hexameric water cluster and 1D water tape. By means of Hirshfeld surface analysis, the intermolecular interactions stabilizing the solid-state assembly were investigated. Additionally, noncovalent interactions were systematically scrutinized by means of density functional theory (DFT) computations. Upon DFT results, the molecular electrostatic potential maps showed various electrophilic and nucleophilic sites around the studied molecular surface. By investigating the quantum theory of atoms in molecules along with noncovalent interaction index analyses, attractive intermolecular interactions through the investigated dimeric form were demonstrated. Docking calculations revealed a promising binding affinity of 1 toward acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with docking scores of −9.5 and −12.4 kcal/mol, respectively.

Anahtar Kelimeler

Cu(II) supramolecular dimer | DFT calculations | Hirshfeld surface analysis | Molecular docking | Water clusters

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	Inorganic Chemistry Communications
Dergi ISSN	1387-7003 Wos Dergi Scopus Dergi
Dergi Grubu	Q1
Makale Dili	İngilizce
Basım Tarihi	11-2025
Cilt No	181
Sayı	1
Doi Numarası	10.1016/j.inoche.2025.115142

Atıf Sayıları

Simultaneous encapsulation of discrete water hexamer and infinite T4(0)A(0) water tape in the 3D architecture of a hydrated Cu(II) supramolecular dimer: A combined experimental and theoretical study

Akademisyenler > Füreya Elif ÖZTÜRKKAN > Yayın Detayı

Simultaneous encapsulation of discrete water hexamer and infinite T4(0)A(0) water tape in the 3D architecture of a hydrated Cu(II) supramolecular dimer: A combined experimental and theoretical study

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