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1.
Md. Zia Uddin Arkajyoti Paul Ahmed Rakib Saad Ahmed Sami Shafi Mahmud Md. Sohel Rana Shahadat Hossain Abu Montakim Tareq Mycal Dutta Talha Bin Emran Jesus Simal-Gandara 《Molecules (Basel, Switzerland)》2021,26(4)
The current study attempted, for the first time, to qualitatively and quantitatively determine the phytochemical components of Elatostema papillosum methanol extract and their biological activities. The present study represents an effort to correlate our previously reported biological activities with a computational study, including molecular docking, and ADME/T (absorption, distribution, metabolism, and excretion/toxicity) analyses, to identify the phytochemicals that are potentially responsible for the antioxidant, antidepressant, anxiolytic, analgesic, and anti-inflammatory activities of this plant. In the gas chromatography-mass spectroscopy analysis, a total of 24 compounds were identified, seven of which were documented as being bioactive based on their binding affinities. These seven were subjected to molecular docking studies that were correlated with the pharmacological outcomes. Additionally, the ADME/T properties of these compounds were evaluated to determine their drug-like properties and toxicity levels. The seven selected, isolated compounds displayed favorable binding affinities to potassium channels, human serotonin receptor, cyclooxygenase-1 (COX-1), COX-2, nuclear factor (NF)-κB, and human peroxiredoxin 5 receptor proteins. Phytol acetate, and terpene compounds identified in E. papillosum displayed strong predictive binding affinities towards the human serotonin receptor. Furthermore, 3-trifluoroacetoxypentadecane showed a significant binding affinity for the KcsA potassium channel. Eicosanal showed the highest predicted binding affinity towards the human peroxiredoxin 5 receptor. All of these findings support the observed in vivo antidepressant and anxiolytic effects and the in vitro antioxidant effects observed for this extract. The identified compounds from E. papillosum showed the lowest binding affinities towards COX-1, COX-2, and NF-κB receptors, which indicated the inconsequential impacts of this extract against the activities of these three proteins. Overall, E. papillosum appears to be bioactive and could represent a potential source for the development of alternative medicines; however, further analytical experiments remain necessary. 相似文献
2.
Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material. 相似文献
3.
4.
Md. Naziruddin Khan A. S. AI-Dwayyan Z. H. Zaidi 《中国物理快报》2006,23(9):2407-2410
Chrysene and 1.2-benzanthracene are successfully doped in a solid wax film and their vibrational spectra in gooo--400cm^-1 are discussed. The harmonic frequencies and relative intensities of both the molecules observed in the film are compared with theoretical values calculated by the density functional theory (DFT) model as well as with the previous experimental data. The effects on spectra due to change of matrix and some additional bands observed in the wax film are also reported. Excellent agreement in the spectral positions and strengths between the experiments and DFT values are found. 相似文献
5.
Mustafa Çelebier Ertan Şahin Nilgün Ancın Nurşen Altuntaş Öztaş Selma Gül Öztaş 《应用有机金属化学》2007,21(10):viii-viii
The article referenced above was first published online on 30 August 2007 with incorrect pagination; the pagination has now been corrected online and in print. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
6.
The triple differential cross-section for K-shell ionization of silver and copper atoms by relativistic electrons have been
computed in the coplanar symmetric geometry with the inclusion of exchange effects following the multiple scattering theory
of Das and Seal [1] multiplied by suitable spinors. Present computed results are marginally improved in some cases from the
previous computed results [2]. Present results are compared with measured values [3] and with previous computation results
[2]. Some other theoretical computational results are also presented here for comparison.
相似文献
7.
Md. Nur Alam Per B. Zetterlund Masayoshi Okubo 《Journal of polymer science. Part A, Polymer chemistry》2007,45(21):4995-5004
Bimolecular termination in nitroxide‐mediated radical polymerization in miniemulsion has been investigated through the heating of a polystyrene–2,2,6,6‐tetramethylpiperidinyl‐1‐oxy macroinitiator and its 4‐hydroxy‐2,2,6,6‐tetramethylpiperidinyl‐1‐oxy analogue in an aqueous toluene dispersion with sodium dodecyl benzenesulfonate as a surfactant at 125 °C. The level of bimolecular termination by combination, evaluated from the high‐molecular‐weight shoulder, was higher in miniemulsion than in solution and increased with decreasing particle size. Quantitative analysis revealed that these results cannot be rationalized solely by nitroxide partitioning to the aqueous phase. The results are explained by an interface effect, by which nitroxide is adsorbed or located at the aqueous–organic interface. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4995–5004, 2007 相似文献
8.
Pongaglabol [8-hydroxy-5-phenyl-furo[2,3-h]benzo(b)pyran-7-one] was synthesized and tested for antibacterial effects againstShigella dysenteriae, Salmonella typhi, Streptococcus β-haemolyticus andStaphylococcus aureus. The synthesized compounds were characterized using UV, IR and1H NMR spectral data 相似文献
9.
Linear propagation of two pulses through methanol solution of aluminum phthalocyanine chloride is investigated using a modified white-light Michelson interferometer. The observed coherence time of the white light is 6 fs, and the separation between the two-excitation pulses is set to about 10 fs. The excitation is dependent on the phase-relation between the two pulses. We have observed an enhancement of the excitation when the two pulses are in-phase and strong suppression of the excitation when the two pulses are out of phase by π. 相似文献
10.