Palestinian Medical and Pharmaceutical Journal (Pal. Med. Pharm. J.)

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Keywords

• Molecular docking
• Anticonvulsant activity
• Bioactive compounds
• Network pharmacology
• Epilepsy
• Saussurea lappa

Abstract

Saussurea lappa, a traditional medicinal herb, has been explored for its potential anticonvulsant effects through a combination of network pharmacology and molecular docking approaches. This study aimed to uncover the molecular mechanisms underlying the anticonvulsant activity of Saussurea lappa by identifying key bioactive compounds and their interactions with epilepsy-related targets. The analysis revealed several bioactive compounds with favorable pharmacokinetic properties, including Costunolide, Curcumen, and Dehydrocostus lactone, which demonstrated high oral bioavailability (Costunolide: 0.55; Curcumen: 0.67; Dehydrocostus lactone: 0.61) and promising drug-likeness scores. Network pharmacology analysis identified significant interactions with critical epilepsy-related targets, such as SCN1A, GRIN2A, and GABRA1, which are associated with neuronal excitability and synaptic transmission. Functional enrichment analysis further supported the involvement of these compounds in key neurological processes, including neurotransmitter signaling pathways and ion channel activity. Molecular docking studies revealed strong binding affinities between the bioactive compounds and epilepsy-related proteins, with Costunolide showing the highest docking score against SCN1A (-8.2 kcal/mol), indicating a potential role in modulating voltage-gated sodium channels. The interaction between Curcumen and GABRA1 (-7.8 kcal/mol) also suggests potential modulation of GABAergic signaling. These findings suggest that Saussurea lappa contains bioactive compounds with significant anticonvulsant potential, offering insights into their molecular mechanisms of action. The study provides a strong foundation for further preclinical and clinical investigations, with the potential to develop novel anticonvulsant therapies based on Saussurea lappa.

معلومات المقال

قيد النشر

الكلمات الإفتتاحية

• Molecular docking
• Anticonvulsant activity
• Bioactive compounds
• Network pharmacology
• Epilepsy
• Saussurea lappa

الملخص

Saussurea lappa, a traditional medicinal herb, has been explored for its potential anticonvulsant effects through a combination of network pharmacology and molecular docking approaches. This study aimed to uncover the molecular mechanisms underlying the anticonvulsant activity of Saussurea lappa by identifying key bioactive compounds and their interactions with epilepsy-related targets. The analysis revealed several bioactive compounds with favorable pharmacokinetic properties, including Costunolide, Curcumen, and Dehydrocostus lactone, which demonstrated high oral bioavailability (Costunolide: 0.55; Curcumen: 0.67; Dehydrocostus lactone: 0.61) and promising drug-likeness scores. Network pharmacology analysis identified significant interactions with critical epilepsy-related targets, such as SCN1A, GRIN2A, and GABRA1, which are associated with neuronal excitability and synaptic transmission. Functional enrichment analysis further supported the involvement of these compounds in key neurological processes, including neurotransmitter signaling pathways and ion channel activity. Molecular docking studies revealed strong binding affinities between the bioactive compounds and epilepsy-related proteins, with Costunolide showing the highest docking score against SCN1A (-8.2 kcal/mol), indicating a potential role in modulating voltage-gated sodium channels. The interaction between Curcumen and GABRA1 (-7.8 kcal/mol) also suggests potential modulation of GABAergic signaling. These findings suggest that Saussurea lappa contains bioactive compounds with significant anticonvulsant potential, offering insights into their molecular mechanisms of action. The study provides a strong foundation for further preclinical and clinical investigations, with the potential to develop novel anticonvulsant therapies based on Saussurea lappa.