Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

Menon, Vidya V.; Foto, Egemen; Mary, Y. Sheena; Karatas, Esin; Panicker, C. Yohannan; Yalçın, Gözde; Armaković, Stevan; Alsenoy, C. Van; Yildiz, İ̇lkay

doi:10.1016/j.molstruc.2016.09.059

Cited by 16 publications

(8 citation statements)

References 75 publications

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“…In the present study the bands observed at 3440, 3392 cm -1 in the IR spectrum and 3454 cm -1 theoretically are assigned as N-H stretching vibrational mode which has a PED of 100%, IR intensity 50.89 and Raman activity 108.89. In the present case the N-H stretching mode splits into a doublet and downshifted from the computed value which indicates the weakening of the N-H bond [38,39]. N-H group shows bands at 1510-1500, 1350-1250 and 740-730 cm -1 [39].…”

Section: Ir and Raman Spectramentioning

confidence: 41%

“…In the present case the N-H stretching mode splits into a doublet and downshifted from the computed value which indicates the weakening of the N-H bond [38,39]. N-H group shows bands at 1510-1500, 1350-1250 and 740-730 cm -1 [39]. According to literature if N-H is a part of a closed ring [40] the N-H deformation band is absent in the region 1510-1500 cm -1 .…”

Section: Ir and Raman Spectramentioning

confidence: 48%

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Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

Karuvalam

Ignatious

Panicker³

et al. 2022

Preprint

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By FT-IR, FT-Raman and DFT computations spectral characterization of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid was performed. Computational calculations were done using B3LYP/6-31G(d’) basis set. Vibrational assignments of wavenumbers were performed on the basis of potential energy distribution. Donor acceptor interactions were evaluated using NBO analysis. To foresee the important reactive sites of the title compound we combined DFT calculations and molecular dynamics (MD) and visualized the ALIE and Fukui functions. Sensitive nature of the compound towards autoxidation and degradation in the presence of water was investigated by the calculation of BDE and RDF. By molecular docking the compound forms a stable complex with ubiquinol-cytochrome–c reductase inhibitor.

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Section: Ir and Raman Spectramentioning

confidence: 41%

Section: Ir and Raman Spectramentioning

confidence: 48%

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

Karuvalam

Ignatious

Panicker³

et al. 2022

Preprint

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“…Molecular electrostatic potential (MEP) mapping in quantum mechanical chemistry is a valuable tool used mainly for calculating sites and relative reactivity towards electrophilic and nucleophilic [94] attack, in studies of biological identification and hydrogen bonding interactions [95,96]. ρ denotes total electronic density function [100,101].…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study

Murthy

Mary

Suneetha

et al. 2017

Journal of Molecular Structure

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“…Mary et al. reported a number of imidazole derivative's spectroscopic studies [ 17 , 18 , 19 , 20 , 21 , 22 , 23 ]. In literature, broad research has been reported on graphene activity [ 24 , 25 , 26 , 27 , 28 , 29 ].…”

Section: Introductionmentioning

confidence: 99%

“…Shahi et al presented synthesis and distribution of electron density in imidazole derivatives [16]. Mary et al reported a number of imidazole derivative's spectroscopic studies [17,18,19,20,21,22,23]. In literature, broad research has been reported on graphene activity [24,25,26,27,28,29].…”

Section: Introductionmentioning

confidence: 99%

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

Kumar

Mary

Pradhan³

et al. 2020

Heliyon

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1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achieved using potential energy scan for different rotable bonds for obtaining the lowest energy conformer. Conformer with minimum energy is obtained along the dihedral angle N30-C31-C34-N37. QTAIM analysis gives nature and strength of hydrogen bonding interactions. UV-Vis, electrostatic potential and chemical descriptors are analyzed. Interaction of HMY and HMM with graphene is analyzed in terms of SERS activity. Chemical reactivity descriptors were investigated for graphene-drug systems. NLO activity of parent drugs and its graphene complexes show good activity. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against cytochrome C peroxidase. Interactions with graphene sheets are theoretically predicted for the title compounds.

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Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

Cited by 16 publications

References 75 publications

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

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