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

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

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

Unveiling Pharmacological Mechanisms of Bombyx mori (Abresham), a Traditional Arabic Unani Medicine for Ischemic Heart Disease: An Integrative Molecular Simulation Study DOI Creative Commons
Doni Dermawan, Nasser Alotaiq

Pharmaceutics, Journal Year: 2025, Volume and Issue: 17(3), P. 295 - 295

Published: Feb. 24, 2025

Background: Ischemic heart disease (IHD), a leading cause of cardiovascular morbidity and mortality, continues to challenge modern medicine. Bombyx mori (Abresham), traditional ingredient in Unani medicine, has shown promise health, but its molecular mechanisms remain poorly understood. Methods: To explore the therapeutic potential for IHD, an integrative simulation approach was applied. Network pharmacology employed identify most favorable target receptor disease. Molecular docking simulations evaluated binding affinities chemical protein-based compounds from selected receptor. dynamics (MD) confirmed stability these interactions under physiological conditions. Pharmacophore modeling identified key structural features critical bioactivity, while silico toxicity assessments safety profiles compounds. Results: Key bioactive mori, including Menaquinone-7, Quercetin, Behenic acid, showed strong with receptor, ACE2. The MD-based MM/PBSA calculations revealed free energy values Menaquinone-7 (−35.12 kcal/mol), Quercetin (−29.38 acid (−27.76 confirming their affinity. Protein-based compounds, such as Chorion class high-cysteine HCB protein 13 (−212.43 Bombyxin A-5 (−209.36 FMRFamide-related peptides (−198.93 also displayed promising affinities. In Conclusions: This study positions source agents IHD. Future work should focus on experimental validation computational findings through vitro vivo studies.

Language: Английский

Citations

1
Computational Investigation of Montelukast and Its Structural Derivatives for Binding Affinity to Dopaminergic and Serotonergic Receptors: Insights from a Comprehensive Molecular Simulation DOI Creative Commons
Nasser Alotaiq, Doni Dermawan

Pharmaceuticals, Journal Year: 2025, Volume and Issue: 18(4), P. 559 - 559

Published: April 10, 2025

Background/Objectives: Montelukast (MLK), a leukotriene receptor antagonist, has been associated with neuropsychiatric side effects. This study aimed to rationally modify MLK’s structure reduce these risks by optimizing its interactions dopamine D2 (DRD2) and serotonin 5-HT1A receptors using computational molecular simulation techniques. Methods: A library of MLK derivatives was designed screened structural similarity analysis, docking, dynamics (MD) simulations, MM/PBSA binding free energy calculations, ADME-Tox predictions. Structural based on Tanimoto coefficient fingerprinting, compared known drugs. Docking performed assess initial binding, followed 100 ns MD simulations evaluate stability. calculations quantified affinities, while profiling predicted pharmacokinetic toxicity risks. Results: Several showed enhanced DRD2 binding. MLK_MOD-42 MLK_MOD-43 emerged as the most promising candidates, exhibiting energies −31.92 ± 2.54 kcal/mol −27.37 2.22 for −30.22 2.29 −28.19 2.14 5-HT1A, respectively. analysis confirmed that share key pharmacophoric features atypical antipsychotics anxiolytics. However, off-target were not assessed, which may influence their overall safety profile. improved oral bioavailability lower neurotoxicity Conclusions: exhibit optimized pharmacokinetics, suggesting potential applications. efficacy remain be validated through in vitro vivo studies. Until such validation is performed, should considered candidates rather than safer alternatives.

Language: Английский

Citations

0
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

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

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

Citations

0