Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

Mary, Y. Sheena; Panicker, C. Yohannan; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.; Al‐Saadi, Abdulaziz A.; Alsenoy, C. Van; War, Javeed Ahmad; Fun, Hoong‐Kun

doi:10.1016/j.saa.2014.09.060

Cited by 71 publications

(9 citation statements)

References 44 publications

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“…MEPs map of the title compounds are shown in Fig. 3 [20]. The various surfaces of the molecule are having different electrostatic potentials and are in different colors.…”

Section: Resultsmentioning

confidence: 99%

DFT and molecular docking investigations of oxicam derivatives

Mary

Resmi

Thomas³

2019

Heliyon

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The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the charge transfer inside the molecules are obtained. The UV-Vis spectra of the compounds are simulated to study the electronic transition in the target molecules. By using natural bond orbital (NBO), charge delocalization analyzes arising from hyper conjugative interactions and the stability of the molecules are obtained. First order hyperpolarizability of piroxicam is higher than that of isoxicam and tenoxicam. The reactive areas are thoroughly studied by MEP. Prediction of Activity Spectra gives activities, anti-inflammatory, CYP2C9 substrate and gout treatment. Docked ligands form a stable complex with the receptors.

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“…MEPs map of the title compounds are shown in Fig. 3 [20]. The various surfaces of the molecule are having different electrostatic potentials and are in different colors.…”

Section: Resultsmentioning

confidence: 99%

DFT and molecular docking investigations of oxicam derivatives

Mary

Resmi

Thomas³

2019

Heliyon

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“…MEP is used for predicting desired binding sites and is primarily used in biological recognition [33]. MEP surfaces are shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

Al‐Otaibi¹,

Mary²,

Mary³

2021

Preprint

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Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.

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“…The HOMO-LUMO band gap is a basic parameter in deciding atomic transport effects such as the chemical reactivity of a substance and kinetic stability of a molecule since it is a measure of electron conductivity [ 73 , 74 , 75 ]. Values of band gaps (ΔE H-L ) of HMY and HMM are 2.381 and 2.240 respectively ( Table 4 ).…”

Section: Resultsmentioning

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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Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

Cited by 71 publications

References 44 publications

DFT and molecular docking investigations of oxicam derivatives

DFT and molecular docking investigations of oxicam derivatives

Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

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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