Decoding the Pharmacological Actions of Can Si (Silk Fibroin), a Traditional Chinese Medicine (TCM) for Peripheral Nerve Injury: A Comprehensive Molecular Simulation DOI
Nasser Alotaiq, Doni Dermawan

Published: April 24, 2025

Abstract Peripheral nerve injury (PNI) remains a significant clinical challenge, often leading to impaired regeneration and chronic neuropathic pain. Can Si (Silk Fibroin), key component of Traditional Chinese Medicine (TCM), has long been recognized for its regenerative properties, yet molecular mechanisms in PNI treatment remain unexplored. To elucidate the pharmacological actions Si, an integrative simulation approach was applied. Network pharmacology employed identify most favorable target receptor PNI, selection glucocorticoid (GR) due critical role inflammation repair. Molecular docking simulations evaluated binding affinities chemical protein-based compounds from GR, followed by dynamics (MD) confirm stability these interactions under physiological conditions. Pharmacophore modeling identified structural features essential bioactivity, while silico toxicity assessments safety profiles compounds. Key bioactive including Catechin, Hesperetin, Menaquinone-7, demonstrated strong with MM/PBSA-based free energy values − 35.98 kcal/mol, 33.65 32.13 respectively. Protein-based compounds, such as Bombyxin A-5 (− 228.06 kcal/mol) Small Ribosomal Subunit Protein uS11 204.98 kcal/mol), also displayed promising affinities, suggesting potential neuroprotective roles. In revealed This study highlights source therapeutic agents PNI. Future studies should focus on experimental validation computational findings through vitro vivo models.

Language: Английский

Decoding the Pharmacological Actions of Can Si (Silk Fibroin), a Traditional Chinese Medicine (TCM) for Peripheral Nerve Injury: A Comprehensive Molecular Simulation DOI
Nasser Alotaiq, Doni Dermawan

Published: April 24, 2025

Abstract Peripheral nerve injury (PNI) remains a significant clinical challenge, often leading to impaired regeneration and chronic neuropathic pain. Can Si (Silk Fibroin), key component of Traditional Chinese Medicine (TCM), has long been recognized for its regenerative properties, yet molecular mechanisms in PNI treatment remain unexplored. To elucidate the pharmacological actions Si, an integrative simulation approach was applied. Network pharmacology employed identify most favorable target receptor PNI, selection glucocorticoid (GR) due critical role inflammation repair. Molecular docking simulations evaluated binding affinities chemical protein-based compounds from GR, followed by dynamics (MD) confirm stability these interactions under physiological conditions. Pharmacophore modeling identified structural features essential bioactivity, while silico toxicity assessments safety profiles compounds. Key bioactive including Catechin, Hesperetin, Menaquinone-7, demonstrated strong with MM/PBSA-based free energy values − 35.98 kcal/mol, 33.65 32.13 respectively. Protein-based compounds, such as Bombyxin A-5 (− 228.06 kcal/mol) Small Ribosomal Subunit Protein uS11 204.98 kcal/mol), also displayed promising affinities, suggesting potential neuroprotective roles. In revealed This study highlights source therapeutic agents PNI. Future studies should focus on experimental validation computational findings through vitro vivo models.

Language: Английский

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