Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide

Benzon, K.B.; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Armaković, Stevan; Pradhan, Kiran; Nanda, Ashis Kumar; Alsenoy, C. Van

doi:10.1016/j.molstruc.2016.12.100

Cited by 45 publications

(9 citation statements)

References 86 publications

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“…The OH stretching band shows intra-inter molecular hydrogen bonding interactions. Moreover, it can be due to moisture residue [15,21,22]. In the IR spectrum of monomer structure of 4-cpba, OH stretching band was observed at 3392 cm -1 , 3157 cm -1 and this band was calculated as 3757 cm -1 , 3684 cm -1 , respectively.…”

Section: Oh Vibrationsmentioning

confidence: 95%

Vibrational Studies of Monomer, Dimer and Trimer Structures of 4-Carboxy Phenylboronic Acid

Dıkmen

Alver

2021

Eskişehir Technical University Journal of Science and Technology a - Applied Sciences and Engineering

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4-carboxyphenylboronic acid (4-cpba) was investigated theoretically and experimentally by spectroscopic methods such as FT-IR and Raman. The molecular structure and spectroscopic parameters were determined by computational methods. The molecular dimer1, dimer2 and trimer structures were investigated for possible intermolecular hydrogen bonding interactions. Moreover, minimum conformational energy search was carried out by potential energy surface (PES) analysis. Potential energy distribution analysis of normal modes was performed to identify characteristic frequencies. The findings of this research work should be useful to experimentalists in their quests for functionalized 4-cpba derivatives.

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Section: Oh Vibrationsmentioning

confidence: 95%

Vibrational Studies of Monomer, Dimer and Trimer Structures of 4-Carboxy Phenylboronic Acid

Dıkmen

Alver

2021

Eskişehir Technical University Journal of Science and Technology a - Applied Sciences and Engineering

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“…The electrophilic reactivity was associated with the negative (red and yellow) regions of MEP, while nucleophilic reactivity was associated with the positive (blue) regions. [16]. The green colour scheme represents a potential split between the two extreme regions of red and blue.…”

Section: Molecular Electrostatic Potential Surfacementioning

confidence: 99%

Physical properties and biological activity of methyldopa drug carrier cellulose derivatives. Theoretical study

merza

Hussein²,

Alani

2021

Egypt. J. Chem.

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The complete computational study of the methyldopa drug and its derivatives prodrug 1-4(methyldopa-cellulose (Ce), methyldopa-carboxymethyl cellulose(CMC), methyldopa-maleic anhydride cellulose (MAC)and methyldopa-hydroxypropyl cellulose(HPC)) was performed by Density Function theory method with the Becker's three parameter hybrid functional (B3LYP) functional and 6-31G++ (d, p) basis set using Gaussian 09 program. The Density Function theory (DFT) DFT method is used to calculate the optimal molecular structure, vibrational spectra, highest occupied molecular orbital energies (HOMO), lowest unoccupied molecular orbital energies (LUMO), electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), biological activity, and molecular surfaces. Using the reaction coordinate method to quantify the energy enthalpy and activation energy of O-R bond rupture. The result shows the derivatives that are hoped to have preference in their use as carriers are (methyldopa-Ce) and (methyldopa-MAC), which gave the drug acid as a product of the O-R bond breaking process in an irreversible reaction.

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“…It is defined as follows [60] (18) where (ρB)local is B's particle density averaged over all shells around particle A. The peak distance in RDFs indicates how much meaningful are the interactions with the iron surface [61]. The peak within 3.5 Å is an indication of small bond length, which indicates the chemisorptions, while the peak greater than 3.5 Å shows the physical interactions [62].…”

Section: Simulationsmentioning

confidence: 99%

Electrochemical DFT and MD Simulation Study of Substituted Imidazoles as Novel Corrosion Inhibitors for Mild Steel

Dohare¹,

Quraishi²,

Lgaz³

et al. 2019

Port. Electrochim. Acta

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Three substituted imidazoles-2-(3-methoxyphenyl)-4,5-diphenyl-1H-imidazole (IM-1), 2,4,5-triphenyl-1H-imidazole (IM-2), and 2-(3-nitrophenyl)-4,5-diphenyl-1Himidazole (IM-3)-were synthesized, and their inhibiting action was tested using mass loss, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) methods. The results show that methoxy substituted imidazole performed better as a corrosion inhibitor than NO2 substituted imidazole. These findings were corroborated by density functional theory (DFT) and molecular dynamics (MD) simulations methods. IM-1 was found to exhibit maximum IE of 97.5%, at 100 mgL-1 , among the studied IMs. PDP study revealed that all the three IMs inhibitors predominantly acted as cathodic inhibitors, and the adsorption study showed that they followed Langmuir adsorption isotherm. The formation of an inhibitor film on the MS surface was confirmed by scanning electron microscopy (SEM) and atomic force microscopy (AFM). MD study revealed that binding energy and interaction energy of the inhibitors molecules on the MS surface followed the order IM-1> IM-2> IM-3. All the three IMs molecules adsorbed onto the mild steel surface by flat orientation. DFT and MD study results corroborated the experimental results.

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Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide

Cited by 45 publications

References 86 publications

Vibrational Studies of Monomer, Dimer and Trimer Structures of 4-Carboxy Phenylboronic Acid

Vibrational Studies of Monomer, Dimer and Trimer Structures of 4-Carboxy Phenylboronic Acid

Physical properties and biological activity of methyldopa drug carrier cellulose derivatives. Theoretical study

Electrochemical DFT and MD Simulation Study of Substituted Imidazoles as Novel Corrosion Inhibitors for Mild Steel

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