Synthesis of Two Novel Copper (II) Complexes as Potential Inhibitors of HIV-1 Protease Enzyme: Experimental and Theoretical Investigations

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 charact...

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Published inCrystals (Basel) Vol. 12; no. 8; p. 1066
Main Authors Hamlaoui, Meriem, Hamlaoui, Ikram, Damous, Maamar, Belhocine, Youghourta, Sbei, Najoua, Ali, Fatima Adam Mohamed, Alghamdi, Mashael A, Talab, Sarra, Rahali, Seyfeddine, Merazig, Hocine
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.07.2022
Subjects
Acquired immune deficiency syndrome
AIDS
Analysis
Copper
copper (II) complex
Copper compounds
Crystal structure
Crystals
Diffraction
Enzymes
Hirshfeld surface
HIV
HIV (Viruses)
HIV-1 protease enzyme inhibitor
Human immunodeficiency virus
Hydrogen
Hydrogen bonding
Hydrogen bonds
Immune system
Infrared spectroscopy
Ligands
Molecular docking
non-covalent interactions
Peptides
Protease
Protease inhibitors
Proteases
Single crystals
Software
Spectrum analysis
Structural analysis
Structure
Synthesis
X-rays
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Summary: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.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst12081066