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<p>This work aimed to computationally examine <i>B. sapida</i> (BS) phytochemicals against some major molecular targets. The pharmacokinetics prediction of BS phytoconstituents revealed that they are soluble. In molecular docking, the highest binding affinity for GSTA2 is Catechin (-9.414&#xa0;kcal.mol<sup>− 1</sup>), Kaempferol (-9.144&#xa0;kcal.mol<sup>− 1</sup>), Codeine (-8.691&#xa0;kcal.mol<sup>− 1</sup>), and Hecogenin (-8.565&#xa0;kcal.mol<sup>− 1</sup>). In contrast, the highest binding affinity for ACHE is Codeine (-9.281&#xa0;kcal.mol<sup>− 1</sup>), Naringenin (-8.225&#xa0;kcal.mol<sup>− 1</sup>), and Berberine (-8.032&#xa0;kcal.mol<sup>− 1</sup>). The MDS and MMGBSA showed that the Catechin - GSTA2 and Codeine - ACHE complexes were relatively stable. Hence this study demonstrated that B<i>S</i> extract might be useful in neurodegenerative management.</p>

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In Silico ADMET and molecular simulation studies of pharmacological activities of phytoconstituents of Ackee (Blighia sapida K.D. Koenig)

  • 期刊论文

  • 发表日期：

    2026年3月21日

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  • Toluwase Hezekiah Fatoki,
  • Basiru Olaitan Ajiboye,
  • Ayodele Sunday Alonge,
  • Iseoluwa Isaac Ajayi,
  • Courage Dele Famusiwa,
  • Omodele Ibraheem,
  • Tosin Christianah Balogun,
  • Olalekan Elijah Odesanmi,
  • Praise Oluwafemi Oke,
  • Marcello Iriti,
  • Sheikh F. Ahmad

摘要

This work aimed to computationally examine B. sapida (BS) phytochemicals against some major molecular targets. The pharmacokinetics prediction of BS phytoconstituents revealed that they are soluble. In molecular docking, the highest binding affinity for GSTA2 is Catechin (-9.414 kcal.mol− 1), Kaempferol (-9.144 kcal.mol− 1), Codeine (-8.691 kcal.mol− 1), and Hecogenin (-8.565 kcal.mol− 1). In contrast, the highest binding affinity for ACHE is Codeine (-9.281 kcal.mol− 1), Naringenin (-8.225 kcal.mol− 1), and Berberine (-8.032 kcal.mol− 1). The MDS and MMGBSA showed that the Catechin - GSTA2 and Codeine - ACHE complexes were relatively stable. Hence this study demonstrated that BS extract might be useful in neurodegenerative management.