A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Rouhani, Morteza

doi:10.1016/j.heliyon.2019.e02518

Cited by 16 publications

(6 citation statements)

References 61 publications

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“…In the past, the νO-C stretching mode for the aromatic rings of the propolisbenzofuran B molecule was reported by the same level of this work in the range of 1268-1081 cm À1 as a pure mode, and between 1305-790 cm À1 as a mixed-mode with the modes [23]. Here, the PED analysis has demonstrated the νOC modes with a strong IR intensity in 1126 (56%), 1066 (69%), and 948 cm À1 (59%).…”

Section: Vibrational Analysissupporting

confidence: 69%

New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole and DFT investigation

Uludag

Serdaroğlu

2020

Heliyon

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Development of efficient sequences for the synthesis of the title compound (2-(2,2-dimethoxyethyl)-1,2, 3,4,5,6hexahydro-1,5-methanoazocino[4,3-b]indole) (7) was described. The title compound was synthesized through several steps starting from phenylhydrazine hydrochloride and dimethyl (R)-2-(3-oxocyclohexyl)malonate. In this route, all synthesized compounds were observed by spectroscopic tools (FT-IR, NMR): 3,4,5,6,7-hexahydro-1H-1,5-methanoazocino[4,3-b]indole (7). The central step in these syntheses is the dehydrogenative reaction, which constructs the tetracyclic ring system from a much simpler tetracyclic precursor. The six-stable conformers of the compound (7) were used for further calculations such as FT-IR, NMR, NLO, and FMO analyses, performed at the B3LYP/6-311þþG(d,p) level. This work revealed that (7) can be a good material to use in the non-linear optical material because its β tensor is greater ten times than that of the urea.

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Section: Vibrational Analysissupporting

confidence: 69%

New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole and DFT investigation

Uludag

Serdaroğlu

2020

Heliyon

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“…The proportions of these cells were used to identify each phase. The number of days between the estrus and proestrus phases was used to calculate the estrous cycle length [ 38 ].…”

Section: Methodsmentioning

confidence: 99%

UPLC-MS/MS Analysis of Naturally Derived Apis mellifera Products and Their Promising Effects against Cadmium-Induced Adverse Effects in Female Rats

et al. 2022

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Honeybee products arouse interest in society due to their natural origin and range of important biological properties. Propolis (P) and royal jelly (RJ) attract scientists’ attention because they exhibit antioxidant, anti-inflammatory, anti-bacterial, anti-tumor, and immunomodulatory abilities. In this study, we tested whether P and RJ could mitigate the adverse effects of cadmium (Cd) exposure, with particular emphasis on the reproductive function in female rats. In this line, one week of pretreatment was established. Six experimental groups were created, including (i) the control group (without any supplementation), (ii) the Cd group (receiving CdCl2 in a dose of 4.5 mg/kg/day), (iii) the P group (50 mg of P/kg/day), (iv) RJ group (200 mg of RJ/kg/day), (v) P + Cd group (rats pretreated with P and then treated with P and Cd simultaneously), (vi) RJ + Cd group (animals pretreated with RJ before receiving CdCl2 simultaneously with RJ). Cd treatment of rats adversely affected a number of measured parameters, including body weight, ovarian structure and ultrastructure, oxidative stress parameters, increased ovarian Cd content and prolonged the estrous cycle. Pretreatment and then cotreatment with P or RJ and Cd alleviated the adverse effects of Cd, transferring the clusters in the PCA analysis chart toward the control group. However, clusters for cotreated groups were still distinctly separated from the control and P, or RJ alone treated groups. Most likely, investigated honeybee products can alter Cd absorption in the gut and/or increase its excretion through the kidneys and/or mitigate oxidative stress by various components. Undoubtedly, pretreatment with P or RJ can effectively prepare the organism to overcome harmful insults. Although the chemical composition of RJ and P is relatively well known, focusing on proportion, duration, and scheme of treatment, as well as the effects of particular components, may provide interesting data in the future. In the era of returning to natural products, both P and RJ seem valuable materials for further consideration as anti-infertility agents.

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“…The suitable knowledge about Mumm rearrangement will help us to find out how we can change the Ugi reaction pathway in its final step via prevention of Mumm rearrangement occurrence, and hence, the vast number of novel compounds can be synthesized. In continuing our previous studies [ 12–21 ] and by inspiring the published investigations about DFT‐based evaluation of various rearrangements, [ 22–27 ] I studied the Mumm rearrangement and its various affecting parameters from the computational viewpoint. The effect of electron‐donating and electron‐withdrawing substituents and also different solvents and temperatures on activation barrier in Mumm rearrangement have been well studied using computational simulation based on DFT.…”

Section: Introductionmentioning

confidence: 99%

A deeper computational look at Mumm rearrangement: Evaluation of substituent, solvent, and temperature effects

Rouhani

2020

J of Physical Organic Chem

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The effect of substitution, solvent, and temperature on Mumm rearrangement has been investigated using density functional theory (DFT). A potential energy surface (PES) profiles of transition state (TS) is demonstrated to illustrate the alteration of ΔG ‡ of Mumm rearrangements for various substitutions. The possible reasons have been studied for the impressive conditions needed for Mumm rearrangement.

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A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Cited by 16 publications

References 61 publications

New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole and DFT investigation

New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole and DFT investigation

UPLC-MS/MS Analysis of Naturally Derived Apis mellifera Products and Their Promising Effects against Cadmium-Induced Adverse Effects in Female Rats

A deeper computational look at Mumm rearrangement: Evaluation of substituent, solvent, and temperature effects

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