Synthesis, crystal structure, Hirshfeld surface analysis and DFT studies of N-(2,6-diisopropylphenyl)-1-(4-methoxyphenyl) methanimine

Oladipo, Segun D.; Yusuf, Tunde L.; Zamisa, Sizwe J.; Shapi, Micheal; Ajayi, Tomilola J.

doi:10.1016/j.molstruc.2021.130620

Cited by 16 publications

(7 citation statements)

References 77 publications

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“…52 The bond parameters for this compound are comparable to similar structures in literature. 20,53,54 Further analysis shows that there exists a non-classical C2B–H2B⋯O1A hydrogen bond in the crystal packing of the compound (Fig. 2).…”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

Waziri,

Masena,

Yusuf

et al. 2023

New J. Chem.

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Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

Waziri,

Masena,

Yusuf

et al. 2023

New J. Chem.

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“…All the compounds have estimated TPSA values that fall within the accepted values (≤140) and this implies their possibility to permeate lipid bilayers. 43…”

Section: Resultsmentioning

confidence: 99%

“…All the compounds have estimated TPSA values that fall within the accepted values (r140) and this implies their possibility to permeate lipid bilayers. 43 The estimated values for RotBs, HBDs, and HBAs predicted the bioavailability of all the compounds. Rotatable bonds are single bonds, not in a ring, bound to a nonterminal heavy atom 44 and they give information about the molecular flexibility of promising drug compounds.…”

Section: Dna Bindingmentioning

confidence: 98%

The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N₂O₂Schiff base complexes

et al. 2022

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“…These dark red areas correspond to N-H and O-H hydrogen bonds and were observed in the two complexes as short contacts (Figure 4). [53,54] The light red spots on the HS are the reflection of relatively weak C-H … O bonding in the crystal packing. HS plot over shape index reflects the absence of triangular-shaped red region in both complexes that corresponds to π … π stacking interactions.…”

Section: Hs Analysismentioning

confidence: 99%

Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

Richa

Kiran

Kushwaha

et al. 2023

Applied Organom Chemis

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In this paper, two novel Cu(II) complexes [CuL(S-1-amino-2-propanol)] (R1) and [CuL(S-2-amino-1-propanol)] (R2) have been synthesized and characterized using Fourier transform infrared (FT-IR), thermogravimetric analysis (TGA), high-resolution mass spectrometry (HR-MS), scanning electron microscopy (SEM) and single crystal X-ray diffraction (SCXRD) technique.The single-crystal XRD analyses show that compounds R1 and R2 crystallized in triclinic and monoclinic crystal systems with P-1 and P2 1 space groups, respectively. The τ5 parameter values of R1 and R2 confirmed distorted square pyramidal geometry around Cu(II) centre. The compounds R1 and R2 possess 2D polymeric chains with (4,4)IIIa and 2C1 topology, respectively. The non-covalent interactions and electrostatic properties were investigated using Hirshfeld surface analysis and density functional theory (DFT). DFT calculations revealed higher stability of R1 over R2. The presence of strong hyper conjugative interactions in carbon-carbon and carbonnitrogen bonds has been confirmed by natural bond orbital (NBO) analysis. Time-dependent (TD)-DFT calculations were also performed to determine the excited state properties. Based on theoretical calculations, the simulated spectra showed absorption maxima at 506 and 743 nm for both complexes. Antimicrobial assays revealed that R1 is significantly antimicrobial against Pseudomonas aeruginosa at 512 and 256 μg/mL for Staphylococcus aureus, correspondingly. Serum binding studies of R1 confirm the existence of instinctive bonding interactions due to negative values on account of ΔG, ΔS and ΔH obtained from thermodynamics studies. In silico molecular dynamics and docking approaches have been used to validate the experimental findings of anti-microbial assay and serum binding studies. A high dock score for R1 over R2 revealed the high binding energy of the former with bacterial protein. It was found that the protein-ligand complex remained stable throughout the dynamic simulation process, and substantial interactions between R1 and bovine serum albumin were observed.

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Synthesis, crystal structure, Hirshfeld surface analysis and DFT studies of N-(2,6-diisopropylphenyl)-1-(4-methoxyphenyl) methanimine

Cited by 16 publications

References 77 publications

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N₂O₂Schiff base complexes

Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

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Synthesis, crystal structure, Hirshfeld surface analysis and DFT studies of N-(2,6-diisopropylphenyl)-1-(4-methoxyphenyl) methanimine

Cited by 16 publications

References 77 publications

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N2O2Schiff base complexes

Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

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The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N₂O₂Schiff base complexes