Synthesis, spectroscopic (13C/1H-NMR, FT-IR) investigations, quantum chemical modelling (FMO, MEP, NBO analysis), and antioxidant activity of the bis-benzimidazole molecule

Ouaket, Amine; Chraka, Anas; Raissouni, Ihssane; Amrani, Mohamed Amin El; Berrada, Mohamed Saleh; Knouzi, N.

doi:10.1016/j.molstruc.2022.132729

Cited by 43 publications

(11 citation statements)

References 69 publications

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“…The obtained precipitate is drained and then dried overnight in an oven heated to 60 °C to get 31 b (scheme 31). [34] The mechanistic pathway is similar to that mentioned above for diamine and carbonyl compounds. The antioxidant activity of the desired product was also tested and calculated using the Blois method.…”

Section: Metal Free Synthesis Of Benzimidazolementioning

confidence: 59%

Recent Scenario for the Synthesis of Benzimidazole Moiety(2020–2022)

et al. 2023

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study focuses on synthesis of benzimidazole derivatives by numerous homogeneous catalysts related from s-block, pblock, transition metal, inner transition metal and environmentally benign synthetic approaches, via heterogeneous catalyst in metal-free conditions. Benzimidazole has several applications in pharmaceuticals, agrochemicals and fine chemicals. Its scaffolds are omnipresent in several bioactive natural products and pharmaceutically important compounds. This review highlights synthetic approaches and studies of benzimidazole reported from the year 2020 onwards.

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Section: Metal Free Synthesis Of Benzimidazolementioning

confidence: 59%

Recent Scenario for the Synthesis of Benzimidazole Moiety(2020–2022)

et al. 2023

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“…Because they represent the physicochemical characteristics of a molecule (the electronic structure, vibrational spectra, dipole moment, polarizability, and other molecular properties), atomic charges play a significant role in molecules, , The atomic charges of the free ligand and its Cr(III), Mn(II), and Fe(III) complexes in the current investigation were calculated using NBO analysis at the B3LYP/cc-pVQZ level of theory in ethanol as the solvent. The findings are presented in Figure and in the Supporting Information file.…”

Section: Resultsmentioning

confidence: 99%

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)

et al. 2023

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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.

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“…The energy difference between HOMO and LUMO tells us a lot about molecules. If the energy difference between two orbitals is less, the molecule is more polarized, with high softness, low hardness, and high chemical reactivity [ 52 , [59] , [60] , [61] ]. If the energy difference between two orbitals is large, they are vice versa.…”

Section: Resultsmentioning

confidence: 99%