Molecular docking, molecular modeling, vibrational and biological studies of some new heterocyclic α-aminophosphonates

Awad, Mohamed K.; Abdel-Aal, Mahmoud F.; Atlam, Faten M.; Hekal, Hend A.

doi:10.1016/j.saa.2018.07.083

Cited by 32 publications

(17 citation statements)

References 44 publications

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“…The development of a better exchange‐correlation function has made it possible to calculate many molecular properties with accuracy comparable to that from traditional correlated ab initio methods, and at a more favorable computational cost 22, 23 . A survey of the literature reveals that DFT is extremely good at reproducing the experimental values for the geometry, dipole moment, vibrational frequency, etc 23–30 …”

Section: Introductionmentioning

confidence: 99%

Novel metal complexes of 3‐acetylcoumarin‐2‐hydrazinobenzothiazole Schiff base: Design, structural characterizations, DNA binding, DFT calculations, molecular docking and biological studies

Elsayed

El‐Gharabawy

Butler

et al. 2020

Applied Organom Chemis

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Five new Cu (II), Zn (II), Pd (II), Ru (III) and Ag(I) complexes, derived from the 3‐acetylcoumarin‐2‐hydrazinobenzothiazole Schiff base (Hachbt), have been synthesized and characterized. The structures were established with the aid of elemental analyses (C, H, N), FT‐IR, 1H‐NMR, ESR, UV–visible and ESI‐mass spectra. The complexes were also investigated by magnetic susceptibility, thermal gravimetric analysis (TG‐DTA) and cyclic voltammetry measurements. The results suggest that the Schiff base ligand behaves in two different ways: neutral mono/bidentate or mono‐negative bi/tridentate. The calf thymus DNA (CT DNA) binding affinities of Hachbt and its complexes have been examined by UV–visible spectroscopy. The antifungal activity of the compounds was also screened against two fungal species of wood‐decay basidiomycetes using the agar dilution method. Different complexes caused a reduction in the fungal colony diameters at a media concentration of 100 μg/ml. The best antifungal activity was observed for the Pd (II) and Ag(I) complexes with a 60% and 79% reduction, respectively. The effect of the complexes on the ability of the same fungi to decolorize poly‐R dye on agar plates was also tested. All of the complexes showed an enhanced effect on the decolorization ability and the Cu (II) and Ru (III) complexes exhibited the strongest effect at a media concentration of 5 μg/ml. Theoretical studies were performed for all the complexes using the DFT/B3LYP/6–31 + g(d) basis set for calculations on the ligand atoms and LAN2DZ for the Pd (II) complex. The optimized geometries were found to be in a good agreement with the proposed structures. The molecular docking calculations show that the binding affinity of the Pd (II) complex is −309.170‐309.2 kcal/mol, which suggests complexation with the DNA minor groove.

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Section: Introductionmentioning

confidence: 99%

Novel metal complexes of 3‐acetylcoumarin‐2‐hydrazinobenzothiazole Schiff base: Design, structural characterizations, DNA binding, DFT calculations, molecular docking and biological studies

Elsayed

El‐Gharabawy

Butler

et al. 2020

Applied Organom Chemis

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“…The activity or sensitivity was observed after 24 -48h incubation at 37 o C. In MIC range of concentrations were tested. The zone of inhibition was recorded in centimeter's 36,37 (Figure 3). The obtained zone of inhibition (in cm) of the Schiff base was compared with commercially available controls (Figure 4) 38 .…”

Section: Antimicrobial Studiesmentioning

confidence: 99%

Synthesis, Spectroscopic, Molecular Modelling and Antimicrobial Studies of Fluorine Containing Schiff Base

Kavitha¹,

Sravanthi²,

Reddy³

2019

Int. Res. J. Pharm.

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A new bi-dentate ON type of Schiff base ligand obtained by condensation of salicylaldehyde (2-hydroxy-benzaldehyde) and 2-fluoroaniline (1-amino-2-fluorobenzene) have been synthesized. The structure of the ligand was characterized by elemental analysis, infra-red, LC-MS, electronic spectra, 1 H-NMR and powder XRD studies. By using Argus labs molecular modeling studies of the ligand was carried out. The Schiff base ligand was tested for antimicrobial activity against bacterial and fungal strains such as Gram positive bacteria (Staphylococcus aureus and Bacillus subtilis), Gram negative bacteria (Escherichia coli and Pseudomonas aeruginosa) and fungal strains such as Sclerotium rolfsii and Macrophamina phaseolina. The experimental data signifies that the ligand exhibited good biological activity.

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“…A survey of the literatures revealed that DFT has a great accuracy in reproducing the experimental values for the geometry, dipole moment, vibrational frequency, etc. 31–38 …”

Section: Introductionmentioning

confidence: 99%

“…The (CADD),Computer Aided Drug Design, improved the knowledge of complicated biological and protein‐ligand interactions. With reasonable precision and decreased time, cost and facilities, CADD can predict experimental results 35, 36 . The CADD has been applied to either define novel compounds or optimize compounds that exhibit an important inhibitory activity against a target biological receptor 38–40 …”

Section: Introductionmentioning

confidence: 99%

New Zn (II) and Cd (II) complexes of 2,4‐dihydroxy‐5‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl)diazenyl]benzaldehyde: Synthesis, structural characterization, molecular modeling and docking studies, DNA binding and biological activity

Atlam

Awad

Gaber

et al. 2020

Applied Organom Chemis

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The molecular structures of the so‐called azo dye and its Zn (II) and Cd (II) complexes were predicted in the present manuscript: 2,4‐dihydroxy‐5‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl) diazenyl] benzaldehyde(H2L). The analyses elemental and thermal, spectra (FT‐IR, MS, UV–Vis), DFT/B3LYP/GENECP at which 6‐31G** basis set is used for C, H, N, O and S and LANL2DZ for Cd and Zncalculations and conductivity, the structures of these newly synthesized complexes were allocated. The small conductivity values exposed the non‐electrolytic nature. TGA curves used Coats‐Redfern to calculate the activation parameters for the thermal decomposition phases. The interaction between calf thymus DNA and investigated compounds was explored through UV–visible measurements of absorption and viscosity. The findings stated that through intercalative binding mode, the complexes communicate with DNA by calculating the constants of binding. In addition, the antimicrobial activity for the ligand and complexes in vitro were tested. The calculations demonstrate that the investigated complexes have octahedral geometry which agrees with the experimental observations. Molecular docking simulation was conducted using molecular operator environment (MOE) for ligand (H2L), Zn (II) and Cd (II) complexes. The docking calculations verified that the Zn (II)‐complex has greater potency and affinity to the (GLUT1) protein than those of the ligand and Cd (II)‐complex, which is inconsistent with the experimental activity. Finally, quantum mechanical and molecular docking are effective methods to better describe the studied molecules ‘biological activity.

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Molecular docking, molecular modeling, vibrational and biological studies of some new heterocyclic α-aminophosphonates

Cited by 32 publications

References 44 publications

Novel metal complexes of 3‐acetylcoumarin‐2‐hydrazinobenzothiazole Schiff base: Design, structural characterizations, DNA binding, DFT calculations, molecular docking and biological studies

Novel metal complexes of 3‐acetylcoumarin‐2‐hydrazinobenzothiazole Schiff base: Design, structural characterizations, DNA binding, DFT calculations, molecular docking and biological studies

Synthesis, Spectroscopic, Molecular Modelling and Antimicrobial Studies of Fluorine Containing Schiff Base

New Zn (II) and Cd (II) complexes of 2,4‐dihydroxy‐5‐[(5‐mercapto‐1H‐1,2,4‐triazole‐3‐yl)diazenyl]benzaldehyde: Synthesis, structural characterization, molecular modeling and docking studies, DNA binding and biological activity

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