Synthesis of Two Novel Copper (II) Complexes as Potential Inhibitors of HIV-1 Protease Enzyme: Experimental and Theoretical Investigations
Meriem Hamlaoui,
Ikram Hamlaoui,
Maamar Damous,
Youghourta Belhocine,
Najoua Sbei,
Fatima Adam Mohamed Ali,
Mashael A. Alghamdi,
Sarra Talab,
Seyfeddine Rahali,
Hocine Merazig
Affiliations
Meriem Hamlaoui
Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (URCHEMS), Département de Chimie, Université Frères Mentouri de Constantine, Constantine 25000, Algeria
Ikram Hamlaoui
Département de Pharmacie, Faculté de Médecine, Université Saleh Boubnider, Constantine 3, Constantine 25000, Algeria
Maamar Damous
Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (URCHEMS), Département de Chimie, Université Frères Mentouri de Constantine, Constantine 25000, Algeria
Youghourta Belhocine
Department of Process Engineering, Faculty of Technology, 20 August 1955 University of Skikda, El Hadaik Road, Skikda 21000, Algeria
Najoua Sbei
Institute of Nanotechnology, Karlsruhe Institute of Technology, Eggenstein Leopoldshafen, 76344 Karlsruhe, Germany
Fatima Adam Mohamed Ali
Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia
Mashael A. Alghamdi
Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia
Sarra Talab
Department of Chemistry, College of Applied and Industrial Science, University of Bahri, P.O. Box 11111, Khartoum 1660, Sudan
Seyfeddine Rahali
Department of Chemistry, College of Science and Arts, Qassim University, Ar Rass 82571, Saudi Arabia
Hocine Merazig
Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale (URCHEMS), Département de Chimie, Université Frères Mentouri de Constantine, Constantine 25000, Algeria
In this study, we report the synthesis of two new copper complexes: [Cu(C11H7O2)(SCN)(C10H8N2)], denoted as (C-1), and [Cu(C11H7O2) (C12H8N2) Cl]·H2O, denoted as (C-2). They are based on 2,2′-bipyridine or 1,10-phenanthroline and 2-hydroxy-1-naphtaldehyde ligands. The obtained complexes were characterized by FT-IR, UV-visible spectroscopy, and single-crystal X-ray diffraction analysis. Molecular docking was employed to predict the binding mode involved in the interaction between the two synthetic copper (II) complexes and HIV-1 protease enzyme. The X-ray structural analysis revealed that the crystal structures of both complexes are mainly stabilized by several intra- and intermolecular hydrogen bonds. The fingerprint plots associated with the Hirshfeld surfaces of both complexes clearly show that H···H interactions provide the largest contributions. According to the docking results, the synthesized complexes exhibit promising features which enable them to be bound to the HIV-protease enzyme.
