Synthesis and spectroscopic study of two new pyrazole 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, Stevan; Armaković, Sanja J.; Vijayakumar, Giriyapura R.; Alsenoy, C. Van; Mohan, B. J.

doi:10.1016/j.molstruc.2019.01.014

Cited by 64 publications

(13 citation statements)

References 66 publications

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“…Such compounds find immense application in electronic displays, surveillance equipment, and consumer electronic gadgets. Computationally, the ability of a molecule to act as an NLO material can be determined from the polarizability and hyperpolarizability data [ [42] , [43] , [44] , [45] ]. The NLO properties of melatonin are shown in Table 2 .…”

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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“…Intra molecular interactions are very much important in predicting the stability and reactivity of the target molecules [11]. To study intra and inter-molecular non-bonded interactions the NBO is the efficient method for organic and bio-molecular compounds [12]. Based on the second order perturbation theory the important donor-acceptor interactions are calculated.…”

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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“…Analysis of NBO can be used to evaluate interactions by hyperconjugation [ [51] , [52] , [53] ]. The occupancy values of NBOs and their delocalisation energies provide useful information about the above-mentioned stabilisations [ [56] , [57] , [58] ]. In this study, the NBO calculations were conducted using the NBO suite available within the Gaussian 09 software [ 59 ].…”

Section: Resultsmentioning

confidence: 99%

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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Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Cited by 64 publications

References 66 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

DFT and molecular docking investigations of oxicam derivatives

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

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