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The new pyridine derivatives as potential tyrosinase inhibitors: DFT calculations, molecular docking, and ADME studies.

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Title: The new pyridine derivatives as potential tyrosinase inhibitors: DFT calculations, molecular docking, and ADME studies.
Authors: Mostaghni, Fatemeh1 (AUTHOR) mostaghni_f@pnu.ac.ir, Mahani, Nosrat Madadi1 (AUTHOR) nmmadady@pnu.ac.ir
Source: Structural Chemistry. Jun2026, Vol. 37 Issue 3, p1335-1344. 10p.
Subjects: Pyridine derivatives, Molecular docking, Bleaching materials, Melanogenesis, Antioxidants, Pigments, Density functional theory
Abstract: This study conducted to design some new skin lightening agents devoid of side effects. We investigated their depigmentation activity using computational and molecular docking techniques. The compounds presented were structurally modified derivatives of niacinamide. The study results revealed that derivatives with amino substituents demonstrate greater effectiveness compared to niacinamide. In addition, the best position of the amine and amide groups on the ring for enhancing the decolorizing effects of the drug was determined. Among the compounds studied, compounds 5, 8, and 11, with the Cosθ of 0.998, 0.989, and 0.996, respectively, showed the best inhibitory activity compared to niacinamide with Cosθ of 0.396. Regarding the single-electron transfer-proton transfer mechanism, compounds 5, 8, and 11 with PDE values of 33.897, 8.411, and 33.055 kcal/mol demonstrated the highest potential for radical reactions and, consequently, superior antioxidant properties. Also, the best docking results belonged to compounds 5, 8, and 11, with binding energies of −6.9 to −6.3 kcal/mol compared to niacinamide (−5.6 kcal/mol). The designed molecules are simple, small in size, and low in molecular weight. At the same time, they have both antioxidant properties and inhibit tyrosinase. Therefore, these compounds can be a good option for melanin depigmentation. [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.)
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  Data: The new pyridine derivatives as potential tyrosinase inhibitors: DFT calculations, molecular docking, and ADME studies.
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  Data: <searchLink fieldCode="AR" term="%22Mostaghni%2C+Fatemeh%22">Mostaghni, Fatemeh</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> mostaghni_f@pnu.ac.ir</i><br /><searchLink fieldCode="AR" term="%22Mahani%2C+Nosrat+Madadi%22">Mahani, Nosrat Madadi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> nmmadady@pnu.ac.ir</i>
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  Data: <searchLink fieldCode="JN" term="%22Structural+Chemistry%22">Structural Chemistry</searchLink>. Jun2026, Vol. 37 Issue 3, p1335-1344. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Pyridine+derivatives%22">Pyridine derivatives</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+docking%22">Molecular docking</searchLink><br /><searchLink fieldCode="DE" term="%22Bleaching+materials%22">Bleaching materials</searchLink><br /><searchLink fieldCode="DE" term="%22Melanogenesis%22">Melanogenesis</searchLink><br /><searchLink fieldCode="DE" term="%22Antioxidants%22">Antioxidants</searchLink><br /><searchLink fieldCode="DE" term="%22Pigments%22">Pigments</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: This study conducted to design some new skin lightening agents devoid of side effects. We investigated their depigmentation activity using computational and molecular docking techniques. The compounds presented were structurally modified derivatives of niacinamide. The study results revealed that derivatives with amino substituents demonstrate greater effectiveness compared to niacinamide. In addition, the best position of the amine and amide groups on the ring for enhancing the decolorizing effects of the drug was determined. Among the compounds studied, compounds 5, 8, and 11, with the Cosθ of 0.998, 0.989, and 0.996, respectively, showed the best inhibitory activity compared to niacinamide with Cosθ of 0.396. Regarding the single-electron transfer-proton transfer mechanism, compounds 5, 8, and 11 with PDE values of 33.897, 8.411, and 33.055 kcal/mol demonstrated the highest potential for radical reactions and, consequently, superior antioxidant properties. Also, the best docking results belonged to compounds 5, 8, and 11, with binding energies of −6.9 to −6.3 kcal/mol compared to niacinamide (−5.6 kcal/mol). The designed molecules are simple, small in size, and low in molecular weight. At the same time, they have both antioxidant properties and inhibit tyrosinase. Therefore, these compounds can be a good option for melanin depigmentation. [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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      – Type: doi
        Value: 10.1007/s11224-025-02627-y
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      – Code: eng
        Text: English
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        PageCount: 10
        StartPage: 1335
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      – SubjectFull: Pyridine derivatives
        Type: general
      – SubjectFull: Molecular docking
        Type: general
      – SubjectFull: Bleaching materials
        Type: general
      – SubjectFull: Melanogenesis
        Type: general
      – SubjectFull: Antioxidants
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      – SubjectFull: Pigments
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      – SubjectFull: Density functional theory
        Type: general
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      – TitleFull: The new pyridine derivatives as potential tyrosinase inhibitors: DFT calculations, molecular docking, and ADME studies.
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            – D: 01
              M: 06
              Text: Jun2026
              Type: published
              Y: 2026
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