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A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity.

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Title: A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity.
Authors: Akın, Nazenin1 (AUTHOR), Sunucu-Karafakıoğlu, Yasemin2 (AUTHOR), Akkoc, Senem3,4 (AUTHOR) senemakkoc@sdu.edu.tr, Feizi-Dehnayebi, Mehran5 (AUTHOR) m.feizi@sutech.ac.ir, Başaran, Eyüp6 (AUTHOR), Ilhan, Ilhan Ozer1 (AUTHOR)
Source: Structural Chemistry. Apr2026, Vol. 37 Issue 2, p841-857. 17p.
Subjects: Pyrazolyl compounds, COVID-19, Chemical synthesis, Molecular docking, Frontier orbitals, Density functional theory, Quantum chemistry
Abstract: In the present study, we synthesized four new pyrazole-based compounds with yields of 80%, 70%, 56% and 60% for compounds 2–5, respectively. All compounds were characterized by spectroscopic methods. Density functional theory (DFT) calculations were performed to investigate the electronic and quantum chemical properties of the newly synthesized compounds. The optimized geometries obtained from DFT analysis were used to examine the active sites of the compounds through MEP diagrams. Furthermore, the differences in the HOMO–LUMO energy levels were analyzed to assess the biological activity, chemical reactivity, and stability of the molecules. Additional quantum reactivity descriptors were evaluated based on the molecular orbital energies. In parallel, an in silico docking study was conducted to explore the biological activity of the synthesized compounds against the COVID-19 receptor. Among the synthesized compounds, compound 3 not only showed the most favorable electronic properties (smallest energy gap: 1.17 eV and highest ω: 23.31 eV) but also exhibited the lowest binding energy (–4.43 kcal/mol) in docking studies, indicating strong and stable binding to the 6LU7 protease active site. The combined results from DFT calculations, docking studies and ADME-Tox profiling provide valuable insights into the electronic properties, reactivity, and potential biological applications of the synthesized compounds. [ABSTRACT FROM AUTHOR]
Copyright of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 192230666
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity.
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  Data: <searchLink fieldCode="JN" term="%22Structural+Chemistry%22">Structural Chemistry</searchLink>. Apr2026, Vol. 37 Issue 2, p841-857. 17p.
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  Data: <searchLink fieldCode="DE" term="%22Pyrazolyl+compounds%22">Pyrazolyl compounds</searchLink><br /><searchLink fieldCode="DE" term="%22COVID-19%22">COVID-19</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+synthesis%22">Chemical synthesis</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+docking%22">Molecular docking</searchLink><br /><searchLink fieldCode="DE" term="%22Frontier+orbitals%22">Frontier orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink>
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  Data: In the present study, we synthesized four new pyrazole-based compounds with yields of 80%, 70%, 56% and 60% for compounds 2–5, respectively. All compounds were characterized by spectroscopic methods. Density functional theory (DFT) calculations were performed to investigate the electronic and quantum chemical properties of the newly synthesized compounds. The optimized geometries obtained from DFT analysis were used to examine the active sites of the compounds through MEP diagrams. Furthermore, the differences in the HOMO–LUMO energy levels were analyzed to assess the biological activity, chemical reactivity, and stability of the molecules. Additional quantum reactivity descriptors were evaluated based on the molecular orbital energies. In parallel, an in silico docking study was conducted to explore the biological activity of the synthesized compounds against the COVID-19 receptor. Among the synthesized compounds, compound 3 not only showed the most favorable electronic properties (smallest energy gap: 1.17 eV and highest ω: 23.31 eV) but also exhibited the lowest binding energy (–4.43 kcal/mol) in docking studies, indicating strong and stable binding to the 6LU7 protease active site. The combined results from DFT calculations, docking studies and ADME-Tox profiling provide valuable insights into the electronic properties, reactivity, and potential biological applications of the synthesized compounds. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s11224-025-02602-7
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      – SubjectFull: Chemical synthesis
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              Text: Apr2026
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              Y: 2026
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