Investigation of structural, electronical and in vitro cytotoxic activity properties of some heterocyclic compounds

Akkoç, Senem; Tüzün, Burak; Özalp, Ayhan; Kökbudak, Zülbiye

doi:10.1016/j.molstruc.2021.131127

Cited by 13 publications

(6 citation statements)

References 25 publications

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“…With these calculations, the numerical value of the parameters of the compounds is taken into account in order to predict the activities of the compounds. [ 15,16 ]…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the low numerical value of this parameter indicates that less energy should be required for the electron in the HOMO to pass to the vacant orbitals in the LUMO. [ 15 ] Therefore, less energy causes this transition to be easier. This is another important parameter that determines the activity of the compound.…”

Section: Resultsmentioning

confidence: 99%

“…Because electron‐rich regions can interact by donating electrons. [ 15 ] On the other hand, electron‐poor blue regions are regions with a high probability of accepting electrons and interacting. [ 16 ] Therefore, this figure in which electrostatic potentials are shown is very important for the activity of the compound.…”

Section: Resultsmentioning

confidence: 99%

“…In recent studies, molecular activities are reinforced by comparing theoretical calculations with experimental results. [ 15,16 ] The results obtained will guide many future studies. It is possible to compare the activities of molecules with quantum chemical calculations of molecules.…”

Section: Introductionmentioning

confidence: 81%

“…With these calculations, the numerical value of the parameters of the compounds is taken into account in order to predict the activities of the compounds. [15,16] The two parameters checked to compare the activities of compounds are the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO) of the compounds. These two parameters are used to explain the chemical activities of compounds.…”

Section: In Silico Calculationsmentioning

confidence: 99%

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Quinoline‐fused both non‐peripheral and peripheral Zn^IIand Mg^IIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies

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Tüzün

Akkaya

et al. 2022

Applied Organom Chemis

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Quinoline-fused Zn II (ZnPc p /ZnPc np ) and Mg II (MgPc p /MgPc np ) phthalocyanines with four 4-methylquinolin-2-ol (1) at non-peripheral or peripheral positions of the phthalocyanine core have been synthesized via cyclotetramerization of phthalonitrile derivatives (CN p /CN np ) in the presence of zinc (II) and magnesium (II) metal ions in this study. After synthesis and characterization processes, anti-cholinesterase, anti-α-glucosidase, DNA nuclease, antioxidant activities, and in silico calculations of both peripheral and non-peripheral Zn II and Mg II phthalocyanines were investigated. The inhibitory effects of metallated phthalocyanines on acetylcholinesterase, butyrylcholinesterase, and α-glucosidase enzymes were tested by spectrophotometric method. Theoretical methods are used to compare both the chemical and biological activities of the studied phthalonitrile derivatives and metallated phthalocyanine compounds.

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“…With these calculations, the numerical value of the parameters of the compounds is taken into account in order to predict the activities of the compounds. [ 15,16 ]…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 81%

Section: In Silico Calculationsmentioning

confidence: 99%

See 3 more Smart Citations

Quinoline‐fused both non‐peripheral and peripheral Zn^IIand Mg^IIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies

Yalazan

Tüzün

Akkaya

et al. 2022

Applied Organom Chemis

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The Evaluation of Anticancer, Antioxidant, Antidiabetic and Anticholinergic Potentials of Endemic Rhabdosciadium microcalycinum Supported by Molecular Docking Study

et al. 2022

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Lung cancer is the most common cancer worldwide and the leading cause of cancer‐related death. Plant‐derived natural products and compounds are an inspiring source of chemotherapeutic agents. Alzheimer's disease (AD) is linked to the decline of acetylcholine (ACh) effects in the brain, so acetylcholinesterase (AChE) inhibitors are important in the treatment of AD. In this study, the chemical components and bioactivity of ethanolic extract of Rhabdosciadium microcalycinum (RM) was investigated by various methods. The lipophilic components of RM was determined by gas chromagraphy‐mass spectrometry (GC‐MS). Antioxidant activicty tests were evaluated with FCAP (Ferrous chelating antioxidant power assay), FRAP (Ferric reducing antioxidant power assay), ABTS (2,2′‐Azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) diammonium salt assay) and DPPH (2,2‐diphenyl‐1‐picrylhydrazyl assay). The anticancer effect of RM was evaluated by WST‐1 (4‐[3‐(4‐iodophenyl)‐2‐(4‐nitrophenyl)‐2H‐5‐tetrazolio]‐1,3‐benzene disulfonate), colony formation, wound healing and CDDE (cell death detection Elisa) analysis on A549 lung cancer cells. Enzyme inhibition effects of RM was determined against AChE and α‐glycosidase (AG) enzymes. According to the results of molecular docking found in the study; With a docking score of −4.56 for HP5 protein, −6.23 for BXO protein, −5.25 for AFI protein, −3.90 for gly protein and −7.74 for AChE protein, Telecinobufagin molecule was found to have higher activity than other molecules. After docking calculations, Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) analysis was performed to examine the effects and reactions of molecules on human metabolism. RM inhibited the viability of A549 cells dose‐dependent manner (IC50=117.15±8.58 μg/mL), and it was also observed that RM suppressed colony formation, prevented cell migration and directed the cells to apoptosis. RM has important lipophilic components, and significant antioxidant and enzyme inhibition potential. IC50 values of RM for AChE and AG enzymes were found as 35.86 mg/mL, and 10.14 mg/mL, respectively. In conclusion, the findings of this study reveal that ethanol extract from the aerial part of Rhabdosciadium microcalycinum may be a potential therapeutic agent for the treatment of human lung cancer and Alzheimer's disease, due to its phytochemical components.

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Synthesis, characterization, chemical and biological activities of 4-(4-methoxyphenethyl)-5- benzyl-2-hydroxy-2H-1,2,4-triazole-3(4H)-one phthalocyanine derivatives

Sarkı

Tüzün

Ünlüer

et al. 2023

Inorganica Chimica Acta

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Investigation of structural, electronical and in vitro cytotoxic activity properties of some heterocyclic compounds

Cited by 13 publications

References 25 publications

Quinoline‐fused both non‐peripheral and peripheral Zn^IIand Mg^IIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies

Quinoline‐fused both non‐peripheral and peripheral Zn^IIand Mg^IIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies

The Evaluation of Anticancer, Antioxidant, Antidiabetic and Anticholinergic Potentials of Endemic Rhabdosciadium microcalycinum Supported by Molecular Docking Study

Synthesis, characterization, chemical and biological activities of 4-(4-methoxyphenethyl)-5- benzyl-2-hydroxy-2H-1,2,4-triazole-3(4H)-one phthalocyanine derivatives

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Investigation of structural, electronical and in vitro cytotoxic activity properties of some heterocyclic compounds

Cited by 13 publications

References 25 publications

Quinoline‐fused both non‐peripheral and peripheral ZnIIand MgIIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies

Quinoline‐fused both non‐peripheral and peripheral ZnIIand MgIIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies

The Evaluation of Anticancer, Antioxidant, Antidiabetic and Anticholinergic Potentials of Endemic Rhabdosciadium microcalycinum Supported by Molecular Docking Study

Synthesis, characterization, chemical and biological activities of 4-(4-methoxyphenethyl)-5- benzyl-2-hydroxy-2H-1,2,4-triazole-3(4H)-one phthalocyanine derivatives

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Product

Resources

About

Quinoline‐fused both non‐peripheral and peripheral Zn^IIand Mg^IIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies

Quinoline‐fused both non‐peripheral and peripheral Zn^IIand Mg^IIphthalocyanines: Anti‐cholinesterase, anti‐α‐glucosidase, DNA nuclease, antioxidant activities, and in silico studies