Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

Hany M Abd El-Lateef; Mai M Khalaf; Amer A Amer; Mahmoud Kandeel; Antar A Abdelhamid; Aly Abdou

doi:10.1021/acsomega.3c01413

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

ACS Omega. 2023 Jul 14;8(29):25877-25891. doi: 10.1021/acsomega.3c01413. eCollection 2023 Jul 25.

Authors

Hany M Abd El-Lateef^{1

2}, Mai M Khalaf^{1

2}, Amer A Amer², Mahmoud Kandeel^{3

4}, Antar A Abdelhamid^{2

5}, Aly Abdou²

Affiliations

¹ Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia.
² Chemistry Department, Faculty of Science, Sohag University, Sohag 82524, Egypt.
³ Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, 31982 Al-Ahsa, Saudi Arabia.
⁴ Department of Pharmacology, Faculty of Veterinary Medicine, Kafrelsheikh University, 33516 Kafrelsheikh, Egypt.
⁵ Chemistry Department, Faculty of Science, Albaha University, Albaha 1988, Saudi Arabia.

Abstract

This work synthesized three new CrAz₂, MnAz₂, and FeAz₂ complexes and investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests, and thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in -N=N- bonds) and oxygen (in hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), the number and location of water in the complexes were also determined. Density functional theory (DFT) theory is applied to ameliorate the structures of the ligand (Az) and metal complexes and analyze the quantum chemical characteristics of these complexes. The antifungal and antibacterial activity of the ligand and its complexes opposed to several hazardous bacteria and fungi was investigated in vitro. Metal complexes were discovered to have a higher inhibitory impact on some organisms than the free ligand. The MnAz₂ complex exhibited the best activity among the studied materials, whereas the CrAz₂ complex had the lowest. The compounds' binding affinity to the E. coli (PDB ID: 1hnj) structure was predicted using molecular docking. Binding energies were calculated by analyzing protein-substrate interactions. These encouraging findings imply that these chemicals may have physiological effects and may be valuable for a variety of medical uses in the future.