Spectroscopic, quantum chemical, molecular docking and in vitro anticancer activity studies on 5-Methoxyindole-3-carboxaldehyde

Jeyaseelan, S.; Premkumar, R.; Kaviyarasu, K.; Benial, A. Milton Franklin

doi:10.1016/j.molstruc.2019.07.042

Cited by 44 publications

(9 citation statements)

References 50 publications

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“…More recently, the influence of the frontier orbital on biological activity has been taken into account. Studies have reported [16][17][18] the relationships between frontier orbitals and different biological activities such as antimicrobial [35][36][37][38], anticancer [39][40][41][42][43][44][45][46], antifungal [47][48][49], and cytotoxic [50][51][52][53] effects. Currently, this knowledge plays a pivotal role in the new-drug-design field [54].…”

Section: Molecular Orbitalsmentioning

confidence: 99%

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

2020

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Twenty-four cannabinoids active against MRSA SA1199B and XU212 were optimized at WB97XD/6-31G(d,p), and several molecular descriptors were obtained. Using a multiple linear regression method, several mathematical models with statistical significance were obtained. The robustness of the models was validated, employing the leave-one-out cross-validation and Y-scrambling methods. The entire data set was docked against penicillin-binding protein, iso-tyrosyl tRNA synthetase, and DNA gyrase. The most active cannabinoids had high affinity to penicillin-binding protein (PBP), whereas the least active compounds had low affinities for all of the targets. Among the cannabinoid compounds, Cannabinoid 2 was highlighted due to its suitable combination of both antimicrobial activity and higher scoring values against the selected target; therefore, its docking performance was compared to that of oxacillin, a commercial PBP inhibitor. The 2D figures reveal that both compounds hit the protein in the active site with a similar type of molecular interaction, where the hydroxyl groups in the aromatic ring of cannabinoids play a pivotal role in the biological activity. These results provide some evidence that the anti-Staphylococcus aureus activity of these cannabinoids may be related to the inhibition of the PBP protein; besides, the robustness of the models along with the docking and Quantitative Structure–Activity Relationship (QSAR) results allow the proposal of three new compounds; the predicted activity combined with the scoring values against PBP should encourage future synthesis and experimental testing.

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Section: Molecular Orbitalsmentioning

confidence: 99%

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

2020

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“…The C¼O stretching vibrations deviate from the B3LYP/6-311G predicted value by 1659cm À1 . The strong band in the FT-IR and FT-Raman, near 1750-1655 cm À1 confirm the possibility of a carbonyl group in an aromatic compound [30]. The C¼O in-plane bending vibration occurs in the range of 820-630 cm À1 .…”

Section: C¼o Vibrationsmentioning

confidence: 65%

Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile

Shanmugapriya

Balachandran

Revathi

et al. 2021

Heliyon

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“…The energy band gap is directly correlated with the grain size of a nanoparticle, and higher the annealing temperature can be used to minimize any chemical defects or vacancies that may be present in a sample crystal. This process also produces slight shifts in shorter wavelengths, which can go through direct transition (n=1/2) to lower band gap energies (40,43,44). The energy band gap of semiconductor nanoparticles also increases with decreasing grain size, as is well known.…”

Section: Figure 3b Energy Band Gap Of Nickel Oxide Nps By Calculating...mentioning

confidence: 71%

The biosynthesis of nickel oxide nanoparticles using watermelon rind extract and their biophysical effects on the germination of Vigna radiata seeds at various concentrations

Aziz¹,

Chauhan²,

Azim³

et al. 2022

Int. J. Sci. Res. Arch.

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Unique and bio-inspired synthesis of nickel oxide nanoparticles by using an innocuous and ecofriendly waste material that is watermelon rind. In the reaction, watermelon rind recycled and used its extract as a solvent which act as a reductant for a synthesis of nickel oxide nanoparticle. The synthesized NiO NPs were analyzed by using X-ray Diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FTIR) and UV-Vis spectroscopy. FTIR peak at 745 cm-1 and 671 cm-1 indicated that the formation of Ni-O bond. A prominent peak of UV-Vis spectra at 283 nm and band gap, calculated with the help of UV data, was ~3.3 eV. The obtained PXRD pattern and JCPDS data suggested the formation of nickel oxide nanoparticle and the average crystallite size calculated by Scherrer’s equation in between 30 to 150 nm. The average grain size of NiO NPs perceived from TEM images was 46.55 nm and polygonal barrel shape particles. Since, a simple, straightforward, pollutant-free, and economical technique for the synthesis of nickel oxide nanoparticles. However, the above synthesized nickel oxide nanoparticles have been explored for biophysical parameter vis. radicle length, plumule length and germination percentage on a Vigna radiata (moong) seed by the treatment of some concentration i.e. 25 ppm, 50 ppm, 100 ppm and 200 ppm in germination processes. At a low concentration of 25 ppm, a beneficial improvement in the germination process of Vigna radiata seed was observed.

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Spectroscopic, quantum chemical, molecular docking and in vitro anticancer activity studies on 5-Methoxyindole-3-carboxaldehyde

Cited by 44 publications

References 50 publications

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

The biosynthesis of nickel oxide nanoparticles using watermelon rind extract and their biophysical effects on the germination of Vigna radiata seeds at various concentrations

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