Intricate spectroscopic profiling, light harvesting studies and other quantum mechanical properties of 3-phenyl-5-isooxazolone using experimental and computational strategies

Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Veeraiah, A.; Srikanth, Katta Eswar; Mary, Y. Sheena; Thomas, Renjith

doi:10.1016/j.molstruc.2019.127461

Cited by 35 publications

(7 citation statements)

References 27 publications

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“…The NLO properties of melatonin are shown in Table 2 . This is an essential behavior of melatonin that has a light absorption nature, movement of electrons or protons, as compared with a standard NLO material such as urea [ 46 ]. The dipole moment of melatonin is 4.4961 D, which is 1.4750 times greater than urea.…”

Section: Resultsmentioning

confidence: 99%

Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins

Al‐Zaqri

Pooventhiran²,

Alsalme

et al. 2020

Journal of Molecular Liquids

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Melatonin is a natural hormone from the pineal gland that regulates the sleep-wake cycle. We examined the structure and physico-chemical properties of melatonin using electronic structure methods and molecular-mechanics tools. Density functional theory (DFT) was used to optimise the ground-state geometry of the molecule from frontier molecular orbitals, which were analysed using the B3LYP functional. As its electrons interacted with electromagnetic radiation, electronic excitations between different energy levels were analysed in detail using time-dependent DFT with CAM-B3LYP orbitals. The results provide a wealth of information about melatonin's electronic properties, which will enable the prediction of its bioactivity. Molecular docking studies predict the biological activity of the molecules against the coronavirus2 protein. Excellent docking scores of −7.28, −7.20, and −7.06 kcal/mol indicate that melatonin can help to defend against the viral load in vulnerable populations. Hence it can be investigated as a candidate drug for the management of COVID.

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Section: Resultsmentioning

confidence: 99%

Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins

Al‐Zaqri

Pooventhiran²,

Alsalme

et al. 2020

Journal of Molecular Liquids

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“…As it can be seen, SARS-CoV-2 protein 6LZG exhibited higher full fitness, inter full fitness, solvent full fitness, surface full fitness, ΔG of the complex in a polar solvent, ΔG of the complex in a nonpolar solvent, ΔG of the protein in a polar solvent, ΔG of the protein in a nonpolar solvent, ΔG of the ligand in a nonpolar solvent, ΔG of the van der Waals forces and total ΔG energy than the other investigated proteins. In contrast, protein 6 M03 displayed higher ΔG of the ligand in a polar solvent compared to the other proteins, while 6 LU7 showed the highest energy as well as simple and intra full fitness energies [ [85] , [86] , [87] , [88] , [89] ]. SARS-CoV-2 proteins 6LZG, 6 W63, 6 M03 and 6 LU7 exhibited full fitness energies of −3319.61, −1057.90, −1059.33 and −1083 kcal mol −1 , respectively.…”

Section: Resultsmentioning

confidence: 96%

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib

Al‐Zaqri

Pooventhiran²,

Alharthi

et al. 2021

Journal of Molecular Liquids

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Cancer of the lungs and thyroid is particularly difficult to manage and treat. Notably, selpercatinib has recently been suggested as an effective drug to combat these diseases. The entire world is currently tackling the pandemic caused by the SARS-CoV-19 virus. Numerous pharmaceuticals have been evaluated for the management of the disease caused by SARS-CoV-19 (i.e., COVID-19). In this study, selpercatinib was proposed as a potential inhibitor of different SARS-CoV-19 proteins. Several intriguing effects of the molecule were found during the conducted computational investigations. Selpercatinib could effectively act as a proton sponge and exhibited high proton affinity in solution. Moreover, it was able to form complexes with metal ions in aqueous solutions. Specifically, the compound displayed high affinity towards zinc ions, which are important for the prevention of virus multiplication inside human cells. However, due to their charge, zinc ions are not able to pass the lipid bilayer and enter the cell. Thus, it was determined that selpercatinib could act as an ionophore, effectively transporting active zinc ions into cells. Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein. The performed docking studies (docking scores −9.3169, −9.1002, −8.1853 and −8.1222 kcal mol −1 ) demonstrated that selpercatinib strongly bound with four isolated SARS-CoV-2 proteins.

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“…The bands observed were AFB1 at 3278-3029cm −1 , AFB2 at 3251-3000cm −1 , AFM1 at 3272-3018cm −1 AFM2 at 3252-3015cm −1 , AFG1 at 3278-3017cm −1 AMME at 3337-3094cm −1 TeA at 3167-3000cm −1 and ZEA at 3216-3013cm −1 which are attributed to C–H stretching vibration as given by Gauss View IR result animation. The increase in observed bands region is due to the high absorption of quantized energy which causes rotational-vibrational transition [ 38 ]. The characteristics band region for C–H in-plane bending is observed at 1300-1000cm −1 , with strong to weak intensity sharp bands [ 35 ].…”

Section: Resultsmentioning

confidence: 99%

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

Agwupuye

Neji

Louis

et al. 2021

Heliyon

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The geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16 software package. The theoretical computation for the geometry optimization, NBOs, and the molecular docking interaction was conducted using Density Functional Theory with B3LYP/6-31+G(d,p), NBO program, and AutoDock Vina tools respectively. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals (NBOs) of these mycotoxins have also been computed and predicted. Interestingly, among the mycotoxins investigated, aflatoxin G1 is seen to give the strongest stabilization energy while Zearalenone shows the highest tendency to accept electron(s) and emodin, an emerging mycotoxin gave the best binding pose within the androgen receptor pocket with a mean binding affinity of -7.40 kcal/mol.

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Intricate spectroscopic profiling, light harvesting studies and other quantum mechanical properties of 3-phenyl-5-isooxazolone using experimental and computational strategies

Cited by 35 publications

References 27 publications

Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins

Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

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