THEORETICAL APPROACH OF DFT B3LYP/6-31G (d, p) ON EVALUATING THE PERFORMANCE OF tert-BUTYLHYDROQUINONE AND FREE FATTY ACIDS IN INHIBITING THE OXIDATION OF PALM OLEIN

Ali, Radiah

doi:10.21894/jopr.2019.0005

Cited by 4 publications

(6 citation statements)

References 17 publications

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“…The magnitude of any of thermodynamic dynamic parameters as well as energy of a system is size-dependent. This assertion is reflected in the results presented in Table 4 for which the values of all the calculated parameters increase with the increasing chain length of terminal alkoxy chain [ 44 , 45 , 46 , 47 , 49 ]. Moreover, the similar values predicted for the energy indicators of the corresponding members of the two isomers is due fact that they have the same molecular formula but only differ in configurations which do not significantly affect the energy.…”

Section: Resultsmentioning

confidence: 80%

“…On the part of the molecular electrostatic potential (MEP) presented in Figure 6 , the red cloud above the carbonyl and phenolic oxygen atoms indicates low electrostatic potential but high electron density. On the other hand, the blue cloud over the phenolic hydrogen portrays high electrostatic potential with low electron density [ 45 , 46 , 47 , 48 , 49 ].…”

Section: Resultsmentioning

confidence: 99%

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Experimental and Theoretical Investigations of Three-Ring Ester/Azomethine Materials

et al. 2022

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New three-ring ester/azomethine homologues series, (E)-4-((4-hydroxybenzylidene)amino)phenyl 4-(alkoxy)benzoate In, were prepared and their properties were investigated experimentally and theoretically. FT-IR, NMR, and elemental analyses were used to confirm the chemical structures of the synthesized compounds. The mesomorphic activities of the planned homologues were evaluated using differential scanning calorimetry (DSC) and polarized optical microscopy. All of the homologous examined were found to have non-mesomorphic properties. Theoretical calculations using the density functional theory (DFT) were used to validate the experimental data and determine the most stable conformation of the synthesized compounds. All calculated conformers’ thermal properties, dipole moments, and polarizability were discussed. The results show that the terminal alkoxy chain length affects the thermal parameters of the conformers. The correlations between these parameters’ values and the conformer type were demonstrated. The base component was expected to be in two conformers according to the orientation of the N atom of imine-linkage. DFT calculations revealed the more probable of the two possible conformers, and the incorporation of the alkoxy terminal chain in one position affect its geometrical and mesomerphic characteristics.

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Section: Resultsmentioning

confidence: 80%

Section: Resultsmentioning

confidence: 99%

Experimental and Theoretical Investigations of Three-Ring Ester/Azomethine Materials

et al. 2022

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“…The p -chlorocalix[4]arene acted as molecular host, and three selected guest drugs namely paracetamol, ibuprofen, and cetirizine, acted as the guest molecules. The result showed that both hydrogen bonding and π-π interactions combined to stabilize the molecular structures [2] . Theoretical models proposed by Gaussian were applied to measure the optimization energy, binding energy, and interaction energy of p -chlorocalix[4]arene with the drugs.…”

Section: Data Descriptionmentioning

confidence: 99%

Experimental and DFT data of p-chlorocalix[4]arene as drugs receptor

2020

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The data in this article provide information on spectroscopic and theoretical data for p -chlorocalix[4]arene when combined with selected drugs, such as paracetamol, ibuprofen, and cetirizine. The present spectroscopic data are generated from Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance ( 1 H NMR and 13 C NMR), and Ultraviolet-Visible spectroscopy (UV-Vis) as the key tools for molecular characterization. The measurement of the optimization energy, interaction energy, and the band gap energy between the molecules was calculated by Gaussian 09 software. It is interesting to note that of the three titled drugs identified, p -chlorocalix[4]arene showed the highest interaction energy with paracetamol, followed by ibuprofen and cetirizine.

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“…The molecular geometries of the L-ascorbic acid derivative, the cisplatin, and the prepared Pt(II) complex were fully optimized using G 09W (Chattaraj & Poddar, 1999;Caruso et al, 2012;Sabounchei et al, 2015;Ali et al, 2019;). The optimized structures and natural bond charges are presented in Figure 13.…”

Section: Dft Calculationsmentioning

confidence: 99%

“…The η values and ΔE are given in Table 4. The transition is easier in the Pt(II) complex than in the ligand and the cisplatin; the ΔE of the complex is 0.133, the ligand is 0.205, and the cisplatin is 0.161 (McGuire et al, 1984;Bakalova et al, 2009;Mansour, 2013;Elghalban et al, 2014;Sabounchei et al, 2015;Soliman et al, 2016;Ali et al, 2019) and hence the complex is softer (η= (0.006) than in the ligand 0.102 and the cisplatin 0.080) (Chattaraj & Poddar, 1999). The electronic energy and the dipole moments are tabulated in Table 4.…”

Section: Dft Calculationsmentioning

confidence: 99%

The Kinetic Evaluation and DFT Study of Cis-[Pt(Asc)(NH3)2] Complex as an Inhibitor to Type 2 Diabetic Human Amylase

Al-Rawi¹,

Maher²,

Alajrawy³

et al. 2022

JST

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Several metal complexes and organic compounds and extracted herbs that might be involved in the bio-mechanism of the type 2 diabetes mellitus treatments. This research aims to synthesize a new platinum (II) complex and study its kinetics as an inhibitor for freshly purified amylase from type 2 human diabetics. The amylase enzyme was precipitated from diabetic patients. The complex cis-[Pt(Asc)(NH3)2] was synthesized and characterized experimentally and theoretically by DFT calculations to conclude the structure. Both calculations confirmed the square planar geometry for the prepared complex. The results showed that the complex is more stable and polar than the L-ascorbic acid derivative. Therefore, we suggested that the synthesized Pt(II) complex is appropriate to be examined as an inhibitor for the amylase enzyme. Several concentrations from the Pt(II) complex were prepared for kinetic purposes. Kinetic results have shown that the newly prepared complex has a remarkable inhibition effect on the amylase enzyme. Kinetic parameters were fitted using the Lineweaver–Burk plot. The inhibition reaction was confirmed as a non-competitive inhibitor. Also, an inorganic compound derived from vitamin C was prepared and diagnosed by several spectroscopic methods, and a comparison between the experimental and theoretical data was conducted. The DFT study of the prepared complex gave a useful explanation for the complex and its stability. Thus, an inhibitory effect on the activity of the amylase enzyme was clearly shown by the newly prepared Pt(II) complex. It can be concluded that Pt(II) complex could be used as an amylase inhibitor.

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THEORETICAL APPROACH OF DFT B3LYP/6-31G (d, p) ON EVALUATING THE PERFORMANCE OF tert-BUTYLHYDROQUINONE AND FREE FATTY ACIDS IN INHIBITING THE OXIDATION OF PALM OLEIN

Cited by 4 publications

References 17 publications

Experimental and Theoretical Investigations of Three-Ring Ester/Azomethine Materials

Experimental and Theoretical Investigations of Three-Ring Ester/Azomethine Materials

Experimental and DFT data of p-chlorocalix[4]arene as drugs receptor

The Kinetic Evaluation and DFT Study of Cis-[Pt(Asc)(NH3)2] Complex as an Inhibitor to Type 2 Diabetic Human Amylase

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