Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Thomas, Renjith; Mary, Y. Sheena; Resmi, K.S.; Narayana, B.; Sarojini, S.B.K.; Armaković, Sanja J.; Vijayakumar, Giriyapura R.; Alsenoy, C. Van; Mohan, B. J.

doi:10.1016/j.molstruc.2018.07.026

Cited by 89 publications

(21 citation statements)

References 61 publications

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“…DFT method was employed using B3LYP functional and cc-pVDZ (5D, 7F) basis set. Results from frequency calculations after scaling were used to get the IR spectral data, which is compared with the experimental spectral vibrations [9]. By using the TD-DFT method the electronic properties of the molecules (Fig.…”

Section: Calculationmentioning

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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Section: Calculationmentioning

confidence: 99%

DFT and molecular docking investigations of oxicam derivatives

Mary

Resmi

Thomas³

2019

Heliyon

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“…The polarizability and hyperpolarizability data that were obtained during the simulation of Raman spectra were utilized for the estimation. The simulation was conducted at the same theoretical level as that of the optimization and compared with those of the standard NLO-active substance, urea [ [55] , [56] , [57] ]. The parameters of the NLO properties of ripretinib are shown in Table 3 .…”

Section: Resultsmentioning

confidence: 99%

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Alharthi

Al‐Zaqri

Alsalme

et al. 2021

Journal of Molecular Liquids

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Ripretinib is a recently developed drug for the treatment of adults with advanced gastrointestinal stromal tumors. This paper reports an attempt to study this molecule by electronic modeling and molecular mechanics to determine its composition and other specific chemical features via the density-functional theory (DFT), thereby affording sufficient information on the electronic properties and descriptors that can enable the estimation of its molecular bioactivity. We explored most of the physico-chemical properties of the molecule, as well as its stabilization, via the studies of the natural bond orbitals and noncovalent interactions. The electronic excitation, which is a time-dependent process, was examined by the time-dependent DFT with a CAM-B3LYP functional. The molecular docking study indicated that Ripretinib strongly docks with three known novel severe acute respiratory syndrome coronavirus 2 (SARS-n-CoV-2) proteins with a reasonably good docking score.

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“…The υC = O [48] is usually found at 1750-1650 cm −1 and these are assigned at 1685, 1666 cm −1 (IR), 1675 cm −1 (Raman), 1671, 1669 cm −1 (DFT) for BZL, 1720, 1660 cm −1 (IR), 1660 cm −1 (Raman), 1667, 1665 cm −1 (DFT) for DMB, 1670, 1655 cm −1 (IR), 1672, 1658 cm −1 (Raman), 1668, 1666 cm −1 (DFT) for DFB, 1665 cm −1 (IR), 1670, 1667 cm −1 (DFT) for DCB and at 1670, 1650 cm −1 (IR), 1669, 1666 cm −1 (DFT) for DBB. For the title compounds, the ring breathing modes for para-substituted phenyl ring are assigned at 808 cm −1 (IR), 810, 788 cm −1 (Raman), 812, 787 cm −1 (DFT) for DMB, 805 cm −1 (IR), 808 cm −1 (Raman), 810, 806 cm −1 (DFT) for DFB, 835, 766 cm −1 (IR), 832, 769 cm −1 (DFT) for DCB and at 833, 763 cm −1 (IR), 829, 764 cm −1 (DFT) for DBB [49, 50]. The ring breathing mode of the mono substituted phenyl ring is assigned at 1013, 1006 cm −1 (IR), 1000 cm −1 (Raman) and at 1009, 1003 cm −1 (DFT) for BZL [51, 52, 53].…”

Section: Resultsmentioning

confidence: 99%

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

Mary

Resmi

Kumar³

et al. 2019

Heliyon

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The structural, spectroscopic various physico-chemical and biological characteristics of the organic molecule benzil (BZL) and derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,4′-difluorobenzil (DFB), 4,4′-dichlorobenzil (DCB) and 4,4′-dibromobenzil (DBB) have been studied by various computational methods. The experimental and scaled simulated Raman and IR spectra were compared and found close agreement. Assignments of important peaks are also presented. Detailed information pertaining to the local and global reactivity and other properties like electrophilic and nucleophilic characteristics were analysed. The hyperactive pressure was measured in terms of polarizability and corresponding biological properties were validated to identity reactive sites. Prediction of Activity Spectral Studies (PASS) predicts the biological activity of the compounds and it is found that the candidate molecules can be used as feruloyl esterase inhibitor, bisphosphoglycerate phosphatase inhibitor and Prolylaminopeptidase inhibitor. The crystals structures of those receptors are taken from the protein data bank and docking studies indicates stable complex with the receptors and candidate molecules. Light harvesting efficiency, followed by photovoltaic modelling shows that DMB is the best compound to be used in the DSSC to get the best output.

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Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Cited by 89 publications

References 61 publications

DFT and molecular docking investigations of oxicam derivatives

DFT and molecular docking investigations of oxicam derivatives

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

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