排序方式: 共有48条查询结果,搜索用时 250 毫秒
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.
3.
Okonkwo Eric C. Wole-Osho Ifeoluwa Almanassra Ismail W. Abdullatif Yasser M. Al-Ansari Tareq 《Journal of Thermal Analysis and Calorimetry》2021,145(6):2817-2872
Journal of Thermal Analysis and Calorimetry - The field of nanofluids has received interesting attention since the concept of dispersing nanoscaled particles into a fluid was first introduced in... 相似文献
4.
Tareq Irshaidat 《Tetrahedron letters》2008,49(41):5894-5898
Some physical organic aspects of the intermediates that result from the interaction between phenylmethylenecyclopropane (substituted derivatives are important in synthesizing cyclobutenes) and platinum and palladium halides have been studied using B3LYP. Geometrical aspects, values of atom polarizable tensor charges (APT), effect of substituents, selected transition states activation barriers, and molecular orbital calculations are presented. These calculations suggest a novel organometallic cyclopropylmethyl cation, which is characterized by the presence of a highly polarized and unusually long sigma bond between the benzylic carbon and coordinating halogen atom. 相似文献
5.
Tareq M.A. Al-Shboul Lian Yu Katja Wimmer Helmar Görls Matthias Westerhausen 《Journal of organometallic chemistry》2011,696(1):216-5296
The calcium complex [(thf)4Ca(PPh2)2] (1) is a very effective catalyst for the hydrophosphanylation of substituted alkynes of the type R-CC-R (R = Me, Ph) yielding (E)-1,2-diphenyl-1-diphenylphosphanylethene (2a) and (Z)-1-phenyl-2-diphenylphosphanyl-1-propene (2b). The calcium-mediated hydrophosphanylation of butadiynes of the type R-CC-CC-R (R = Me, SiMe3, Ph, Mes, tBu) proceeds less selectively and diverse products are obtained such as 1,4-substituted 1,4-bis(diphenylphosphanyl)-1,3-butadienes (3), 1,4-diphenyl-1,2-bis(diphenylphosphanyl)-1,3-butadiene (4), and 1,4-di(tert-butyl)-1,4-bis(diphenylphosphanyl)buta-1,2-diene (5). Besides these regioisomers also several configuration isomers with respect to the C=C double bonds [(E)/(Z) isomerism] are obtained. A catalytic cycle can be formulated with the first addition of a Ca-P bond of the catalyst 1 to a CC triple bond always leading to the formation of an intermediate with the newly formed C-P bond in 1-position whereas the remaining phosphanido calcium fragment binds to the carbon in 2-position. The addition of a second diphenylphosphane is much faster and therefore, only two-fold hydrophosphanylated butadiynes are observed. Neither addition products with only one HPPh2 group nor those with more than two PPh2 substituents are obtained. 相似文献
6.
The strain and resonance energies in beta-sultam derivatives have been calculated by using a high-level ab initio method (G3/B3LYP) in order to resolve the question of the principal driving force affecting solvolysis of these new antibiotics. We found that only the combined effect of stabilizing (via amide or sulfonamide resonance interactions) and destabilizing (ring strain) influences can account for the observed rates of solvolysis in beta-lactams and beta-sultams. 相似文献
7.
Muhammad Ibrahim Asaf Khan F. M. Allehiany Gul Zaman Vakkar Ali Tareq Saeed 《Mathematical Methods in the Applied Sciences》2024,47(2):660-679
This paper addresses the dynamics of COVID-19 using the approach of age-structured modeling. A particular case of the model is presented by taking into account age-free parameters. The sub-model consisting of ordinary differential equations (ODEs) is investigated for possible equilibria, and qualitative aspects of the model are rigorously presented. In order to control the spread of the disease, we considered two age- and time-dependent non-pharmaceutical control measures in the age-structured model, and an optimal control problem using a general maximum principle of Pontryagin type is achieved. Finally, sample simulations are plotted which support our theoretical work. 相似文献
8.
Tareq Youssef 《Photochemistry and photobiology》2009,85(4):921-926
Hypericin has been reported as a potent photosensitizing agent exhibiting antiviral, antibacterial, antineoplastic activities. Although its photophysics and mode of action are strongly modulated by the binding protein, detailed information about its mechanism of interaction with possible cellular targets, including proteins, is still lacking. Previous in vitro studies demonstrated that hypericin can be uptaken by intact lens and is able to bind to the major lens protein "α-crystallin." In this study, the mechanism of interaction of this potent drug with α-crystallin was studied using the chemical denaturant guanidine hydrochloride (GdnHCl) and the hydrophobic surface probe, 8-anilino-1-naphthalenesulfonic acid (ANS). Fluorescence measurements showed that the increased exposure of tryptophan resulting from partial unfolding of α-crystallin incubated with 1.0 mol L−1 of GdnHCl corresponds to the maximum accessibility of hydrophobic sites to ANS at the same GdnHCl concentration. Interestingly at this additional hydrophobicity of the protein, hypericin exhibited its maximum fluorescence intensity. This in vitro study implied that hydrophobic sites of α-crystallin play a significant role in its interaction with hypericin. The binding between α-crystallin and hypericin was found to be enhanced by partial perturbation of the protein. 相似文献
9.
对于非线性Euler方程,提出一类基于完美匹配层(PML)技术的吸收边界条件。首先对线性化的Euler方程设计出PML公式,然后将线性化Euler方程中的通量函数替换成相对应的非线性通量函数,得到非线性的PML方程。考虑到PML方程中包含有一个刚性的源项,文中采用一种隐显Runge-Kutta方法来求解空间半离散后得到的ODE系统。数值实验表明设计的非线性PML吸收边界条件优于传统的特征边界条件。 相似文献
10.
Ibrahim Muhammad Saeed Tareq Algehyne Ebrahem A. Alsulami Hamed Chu Yu-Ming 《Journal of Thermal Analysis and Calorimetry》2021,144(6):2449-2463
Journal of Thermal Analysis and Calorimetry - In this paper, the natural convection (NC) of the Al2O3–H2O nanofluids (NFs) in a cavity with a heat source in its center is numerically... 相似文献