Study of the variation of intra/intermolecular interactions and configuration of a group of Enone anticancer drugs as a result of solvation

Kian, R.; Zakerhamidi, M.S.; Shamkhali, Amir Nasser; Kashani, Elmira

doi:10.1016/j.molliq.2018.10.081

Cited by 13 publications

(9 citation statements)

References 55 publications

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“…According to our previous experimental and theoretical study carried out on the molecular resonance and interactional behavior of these newly synthetic Chalcones via Linear solvation energy relationship (LSER) model and time-dependent density functional theory and configuration interaction calculations, the interactional behavior of these Chalcone compounds are governed by specific and non-specific interactions [31], [44]. Specific interactions include hydrogen bond donor ability (acidity) and hydrogen bond acceptor ability (basicity) whereas the non-specific interactions include polarity and polarizability interactions [48].…”

Section: Resultsmentioning

confidence: 99%

“…Chalcones are considered as the precursors of flavonoids and isoflavonoids [30]. Due to the presence of unsaturated α-β, (Enone) group between the two phenyl rings, chalcones possess many biological and pharmacological properties [31]. Therapeutic applications of these materials go back to the thousand-year history of using herbs and plants for medicinal purposes [32].…”

Section: Introductionmentioning

confidence: 99%

“…Numerous Studies have been done demonstrating the ability of Chalcones to act as anti-cancer [31] (prostate cancer [33], leukemia [34], gastric cancer [35], colon cancer [36], lung cancer [37], and breast and cervical cancer [38], [39]) agent. They have also shown to inhibit enzymatic activity [40], act as a tumor suppressor [41], nitric oxide blocker, modulator, and regulator [42].…”

Section: Introductionmentioning

confidence: 99%

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Evaluation of Newly Synthesized Chalcone Derivatives Effect on PC12 Cells in in Vitro Model of The Parkinson's Disease As a Potential Treatment

Farhadi

Sanadgol

Jameie

et al. 2021

Preprint

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Chalcone is a common simple scaffold found in many naturally occurring compounds. Many Chalcone derivatives have also been prepared due to their convenient synthesis. These natural products and synthetic compounds have shown numerous interesting biological activities, such as antioxidant, anti-inflammatory, induction of apoptosis, and angiogenesis. As the second most common neurodegenerative disease after Alzheimer's disease, Parkinson’s disease is most common motor function disorder. Even though this disease is not fully understood, processes such as oxidative stress and neuronal apoptosis are largely involved in its progress. As such, antioxidants are significant agents in slowing down the process through running interference in ROS production and apoptosis. Here, we present the effect of three newly synthesized Chalcone compounds on 6-OHDA-induced cytotoxicity on the PC12 cells in Parkinson's disease model by integrating several experimental (MTT assay, ROS assay, Annexin & PI assay, Western blotting P53, Bax, Bcl2) data and validating the results based on the interactional contribution equations of these compounds obtained from previous experimental and theoretical study carried out on the molecular resonance and interactional behavior of these compounds via Linear solvation energy relationship (LSER) model and time-dependent density functional theory and conﬁguration interaction calculations. We conclude that all three Chalcones have neuroprotective activity, and presented a reduction in ROS production and an increment in cell viability in the groups treated with 6-OHDA. This effect was observed at lower concentrations for all Chalcone compounds. At higher concentrations Chalcones 1 and 2 showed cytotoxicity. However, Chalcone 3 did not show any cytotoxicity, even for high doses, which points out the therapeutic potential of this Chalcone in reducing the dopaminergic cell destruction.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Evaluation of Newly Synthesized Chalcone Derivatives Effect on PC12 Cells in in Vitro Model of The Parkinson's Disease As a Potential Treatment

Farhadi

Sanadgol

Jameie

et al. 2021

Preprint

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“…e drugs contain several proton binding sites such as carboxyl, carbonyl, and amino groups [1]. Different studies indicated that the polarity parameters of a drug originated from its chemical structure and functional groups attached to the compound [2]. Due to these properties, the physical and chemical behaviors of the drugs are altered in solvents [3,4].…”

Section: Introductionmentioning

confidence: 99%

“…As the solvents polarity changes, shifts of the absorption and emission peaks are observed and result in change in the dipole moments due to the effect of the solvent's polarity [14,15]. Estimating the ground and excited state dipole moments of drugs from solvatochromic effects and computational work has great importance to reveal information on the electronic and geometrical structures of these drug molecules [2,16]. It also reflects the charge distribution in the molecule and is useful in parameterization in quantum chemical procedures [17].…”

Section: Introductionmentioning

confidence: 99%

Estimating the Ground and Excited State Dipole Moments of Levofloxacin and Norfloxacin Drugs Using Solvatochromic Effects and Computational Work

Woldegiorges

Belay

Kebede

et al. 2021

Journal of Spectroscopy

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Levofloxacin (LVF) and norfloxacin (NRF) are a group of fluoroquinolone antibiotics, broad spectrum used to treat various infections caused by many bacterial species. The drugs contain functional groups which control the type and degree of interaction with different solvents. In this research, the ground and excited state dipole moments of LVF and NRF drugs were estimated using solvatochromic effects and computational work. The dipole moments were estimated from absorption and emission spectra in polar and nonpolar solvents using Bakhshiev’s, Kawski–Chamma–Viallet, Lippert–Mataga, and Reichardt models. The results indicated the emission spectra are more strongly affected by solvent polarity than the absorption spectra. The calculated excited state dipole moment is larger than that of the ground state, indicating that the probe compounds are significantly more polarized in the excited state than in the ground state. From computational work, the HOMO-LUMO energy band gap, the dipole moments, electron charge density distribution, and oscillator strength were determined using the semiempirical MP6 method, DFT-B3LYP-6-31G, and DFT-B3LYP-3-21G employing Gaussian 09 software. In general, larger dipole moments were obtained by computation rather than from experiments due to the absence of solvent effects.

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An insight into the effect of nano-confinement on some of photo-physical parameters of dye

Rahdar

Bagheri

2019

Appl. Phys. A

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Study of the variation of intra/intermolecular interactions and configuration of a group of Enone anticancer drugs as a result of solvation

Cited by 13 publications

References 55 publications

Evaluation of Newly Synthesized Chalcone Derivatives Effect on PC12 Cells in in Vitro Model of The Parkinson's Disease As a Potential Treatment

Evaluation of Newly Synthesized Chalcone Derivatives Effect on PC12 Cells in in Vitro Model of The Parkinson's Disease As a Potential Treatment

Estimating the Ground and Excited State Dipole Moments of Levofloxacin and Norfloxacin Drugs Using Solvatochromic Effects and Computational Work

An insight into the effect of nano-confinement on some of photo-physical parameters of dye

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