Vol. 60 No. 11/12 (2024): Synthesis and properties of heterocyclic compounds in the light of the quantum-chemical studies

2024 № 11/12 (689/690) p. 567–672

Published: 2025-02-13

Editorial

Thematic issue "Synthesis and properties of heterocyclic compounds in the light of the quantum-chemical studies"

Agnieszka Kącka-Zych

567
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Original Papers

Comprehensive study on the stereoselective epoxidation of aromatic atlantone: mechanism, ADME analysis, and potential as COVID-19 drug

Houria Raji, Abdellah Zeroual, Ahmed Chekroun, Haydar Mohammad-Salim, Asad Syed, Abdallah M. Elgorban, Islem Abid, Meenakshi Verma, Jesús Vicente de Julián-Ortiz, Ahmed Benharref

568-574
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Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation

Ilham Ait braim, Soukayna Baammi, Anas Ouled Aitouna, Abdellah Zeroual, Ahmed Chekroun, Haydar Mohammad-Salim, Mohammad Khalid Al-Sadoon, M. E. Belghiti, Jesús Vicente de Julián-Ortiz, Ahmed Benharref

575-583
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Molecular docking, exploring diverse selectivities and mechanistic insights in the cycloaddition reaction between 3-benzoylpyrrolo[1,2-a]quinoxaline-1,2,4(5H)-triones and butyl vinyl ether

Soukaina Ameur, Ali Barhoumi, Habib El Alaoui El Abdallaoui, Asad Syed, Mohammed Elalaoui Belghiti, Abdallah M. Elgorban, Ling Shing Wong, Shifa Wang, Mohammed El Idrissi, Abdellah Zeroual, Noureddine Mazoir

584-591
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Investigating the chemical reactivity and molecular docking of 2-diazo-3,3,3-trifluoro-1-nitropropane with phenyl methacrylate using computational methods

Anas Ouled Aitouna, Asad Syed, Alanoud T. Alfagham, Noureddine Mazoir, Jesús Vicente de Julián-Ortiz, Abdallah M. Elgorban, Mohammed El idrissi, Ling Shing Wong, Adellah Zeroual

592-599
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Synthesis of bis(het)aryl systems via domino reaction involving (2E,4E)-2,5-dinitrohexa-2,4-diene: DFT mechanistic considerations

Karolina Kula, Radomir Jasiński

600-610
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Structural and chemical reactivity insights of a benzimidazolidinone-based N-heterocycle: a multiapproach quantum-chemical study

Hasan Mtiraou, Ameni Ghabi, Hanan Al-Ghulikah, Mohamed A. Habib, Melek Hajji

611-616
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Elucidating chemoselectivity and unraveling the mechanism of 1,3-dipolar cycloaddition between diphenyl nitrilimine and (isoxazol-3-yl)methylbenzimidazole through molecular electron density theory

Mohamed Abdoul-Hakim, Charles Kenzy, Manjula Subramaniam, Abdellah Zeroual, Asad Syed, Ali H. Bahkali, Meenakshi Verma, Shifa Wang, Hocine Garmes

617-626
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A computational exploration of the antioxidant potential of conjugated quinazolinone Schiff bases

Mhamed Elbouhi, Kamal Tabti, Mohamed Ouabane, Marwa Alaqarbeh, Khalid Elkamel, Tahar Lakhlifi, Abdelouahid Sbai, Mohammed Bouachrine

627-638
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Selectivity and molecular mechanism of the Au(III)-catalyzed [3+2] cycloaddition reaction between (Z)-C,N-diphenylnitrone and nitroethene in the light of the molecular electron density theory computational study

Aneta Wróblewska, Mikołaj Sadowski, Radomir Jasiński

639-645
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Quantum study of the [3+2] cycloaddition of nitrile oxide and carvone oxime: insights into toxicity, pharmacokinetics, and mechanism

Kamal Ryachi, Haydar Mohammad-Salim, Mohammad Khalid Al-Sadoon, Abdellah Zeroual, Jesús Vicente de Julián-Ortiz, Mohammed El Idrissi, Abdessamad Tounsi

646-654
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The possibility of applying some heteroatom- decorated g-C₃N₄ heterocyclic nanosheets for delivering 5-aminosalicylic acid anti-inflammatory agent

Maryam Abbasi, S. Morteza F. Farnia, Azar Tahghighi

655-662
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A theoretical approach to the possibility of applying the C₁₉Al, C₁₉B, C₁₉N, C₁₉Si, and C₂₀ fullerene as well as the g-B₃N₄, g-C₃N₄, and g-Si₃P₄ nanosheets as carriers for drug delivery (and sensors for detection of the residue) of the Janus kinase inhibitor tofacitinib

Seyyed Amir Siadati, Mohammad Ali Ebrahimzadeh, Esmaeil Babanezhad, Rezvan Yazdian-Robati

663-669
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Short Communications

Stepwise, biradical nature of the [3+2] cycloaddition reaction between 4-nitrobenzonitrile N-oxide and simple ethene: a reexamination

Radomir Jasiński

670-672
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