Unveiling Pharmacological Mechanisms of Bombyx mori (Abresham), a Traditional Arabic Unani Medicine for Ischemic Heart Disease: An Integrative Molecular Simulation Study

Pharmaceutics, Год журнала: 2025, Номер 17(3), С. 295 - 295

Опубликована: Фев. 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.

Язык: Английский

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Investigating the role of temperature and moisture on the degradation of 3D-printed polymethyl methacrylate dental materials through molecular dynamics simulations

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Окт. 30, 2024

Язык: Английский

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Computational Assessment of Biocompatibility and Toxicity of Graphene and Its Derivatives for Dental Adhesives

Oral, Год журнала: 2025, Номер 5(1), С. 4 - 4

Опубликована: Янв. 14, 2025

Background/Objectives: Graphene and its derivatives have garnered attention for their unique properties that could enhance dental biomaterials. Understanding interactions with biological systems is crucial optimizing application in dentistry. This study aimed to comprehensively evaluate the biocompatibility, molecular interactions, toxicity profiles of graphene potential applications using silico approaches. Methods: The employed molecular-docking simulations, 100 ns dynamics (MD) pharmacophore modeling, assessments. Key bone-related proteins receptors were selected assess graphene-based materials restorative regenerative therapies. Results: Molecular-docking simulations revealed strong Quantum Dots (GQDs) sulfur-doped critical receptors, suggesting reinforcing dentin promoting bone regeneration. MD demonstrated stable complex formations, occasional fluctuations indicating areas material optimization. In assessments indicated favorable high-purity doped graphenes (nitrogen-, fluorine-, sulfur-doped), while oxide (GO) exhibited concerning levels, highlighting importance mitigating strategies. Conclusions: exhibit promising biocompatibility interaction relevant applications. Challenges such as GO’s instability suggest need further research into surface modifications refinement. These findings pave way advancing toward clinical implementation, potentially revolutionizing prosthetics treatments.

Язык: Английский

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Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: molecular docking and dynamics insights

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Март 14, 2025

Infection-related cardiovascular diseases (CVDs) pose a significant health challenge, driving the need for novel therapeutic strategies to target key receptors involved in inflammation and infection. Antimicrobial peptides (AMPs) show potential disrupt pathogenic processes offer promising approach CVD treatment. This study investigates binding of selected AMPs with critical implicated CVDs, aiming explore their potential. A comprehensive computational was employed assess AMP interactions CVD-related receptors, including ACE2, CRP, MMP9, NLRP3, TLR4. Molecular docking studies identified high affinities these targets, notably Tachystatin, Pleurocidin, Subtilisin A, which showed strong MMP9. Following docking, 100 ns molecular dynamics (MD) simulations confirmed stability AMP-receptor complexes, MM/PBSA calculations provided quantitative insights into energies, underscoring modulate receptor activity infection contexts. The highlights targeting infection-related pathways CVDs. These demonstrate properties models. Future research should focus on vitro vivo confirm efficacy safety, paving way clinical applications managing conditions.

Язык: Английский

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Quantum Computing in Health Care and Dentistry: Transformative Potential, Applications, and Challenges

Indian Journal of Dental Sciences, Год журнала: 2025, Номер 17(1), С. 42 - 49

Опубликована: Янв. 1, 2025

Quantum computing, powered by principles such as superposition and entanglement, holds the promise to revolutionize health care dentistry solving problems that classical computers struggle with. With its ability process massive datasets simulate molecular behavior at lightning speed, quantum computing could pave way for breakthroughs in disease diagnosis, treatment, drug discovery. In dentistry, it offers exciting possibilities improving treatment planning, early detection, creation of new materials. However, challenges high costs, security concerns, regulatory hurdles stand fully embracing this technology. Addressing these issues requires collaboration between medical dental professionals, scientists, bodies. This review explores potential reshape highlights current applications, identifies steps needed overcome barriers, ultimately aiming improve patient make advanced solutions more accessible.

Язык: Английский

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Virtual screening and molecular dynamics of anti-Alzheimer compounds from Cardiospermum halicacabum via GC-MS

Frontiers in Chemistry, Год журнала: 2025, Номер 13

Опубликована: Апрель 4, 2025

Background Ayurveda is an ancient Indian medicinal system that uses plants for their neuroprotective effects. claims the ( C. halicacabum ) leaves possess significant properties. Alzheimer’s characterized by accumulation of amyloid-β, acetylcholinesterase, and tau tangles interfere with neural transmission impair cognitive abilities. Objectives This study aimed to identify novel potential anti-Alzheimer phytoconstituents using in silico methods. Methods utilized Box–Behnken design within response surface methodology (RSM) optimize combine effects process variables, namely powder weight, solvent volume, extraction time, on microwave-assisted (MAE) leaves. The optimization revealed these along microwave usage, significantly influenced yield. ethanolic extract was examined gas chromatography-mass spectrometry (GC–MS) analysis, identified were further analyzed through computer-based simulations, including docking, absorption, distribution, metabolism, excretion, toxicity (ADMET) studies, assessment drug-likeness, molecular dynamics, LigPlot density functional theory (DFT) analysis. Results Gas (GC-MS) analysis 40 37 successfully characterized. Molecular docking dynamics simulations two lead compounds, acetic acid (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-,2-(dimethylamino)ethyl ester, [1R-(1. alpha)], 1-(2-hydroxyethoxy)-2-methyldodecane, which exhibited superior stability docked complex compared galantamine. Conclusion Based computational predictions observed pharmacological properties, findings suggest may have therapeutic against selected AD targets.

Язык: Английский

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The potential role of immune environment in dental patients treated with PMMA-based dental interim prosthetic materials

European journal of medical research, Год журнала: 2025, Номер 30(1)

Опубликована: Апрель 7, 2025

Язык: Английский

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Computational Investigation of Montelukast and Its Structural Derivatives for Binding Affinity to Dopaminergic and Serotonergic Receptors: Insights from a Comprehensive Molecular Simulation

Pharmaceuticals, Год журнала: 2025, Номер 18(4), С. 559 - 559

Опубликована: Апрель 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.

Язык: Английский

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

Research Square (Research Square), Год журнала: 2025, Номер unknown

Опубликована: Апрель 24, 2025

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.

Язык: Английский

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Colpomenia sinuosa extract mitigates lead acetate-induced testicular dysfunctions in male rats

Frontiers in Molecular Biosciences, Год журнала: 2025, Номер 12

Опубликована: Апрель 28, 2025

Colpomenia sinuosa brown alga contains pharmacologically active compounds with a wide spectrum of bioactivities; however, few studies have been conducted in the Mediterranean to assess their effects against heavy metal toxicity. One common non-biodegradable contaminant that poses serious risk human health and environment is lead (Pb). This study investigated efficacy C. extract (CSE) treatment on testicular injury caused by acetate (PbAc) rats. The phytochemical, GC/MS profiling, chelation ability CSE were evaluated. Molecular docking performed using AutoDock Vina. oral LD50 was determined probit analysis. 40 male rats used as follows: Gp1 negative control; Gp2 treated 1/10 (340 mg/kg b. wt.); Gp3 administered PbAc solution (100 Gp4 orally Gp2. All treatments given daily gastric tube for 30 days. Body weight changes, biochemical, molecular, histopathological examinations investigated. results demonstrate exerted pronounced metal-chelating activity vitro contain promising phytochemicals. 3,400 wt. PbAc-treated reported significant dysfunction impaired semen analysis, histological changes. showed palliative these dysfunctions via improvements antioxidant status, anti-inflammatory properties, alterations. Interestingly, modulates JAK2/STAT3, NLRP3/Caspase-1 pathways axis PbAc-injured first time biochemical molecular mechanisms regarding PbAc-induced damage potential attenuative effect testis induced targeting pathways. These findings suggest could be adverse repro-toxicity.

Язык: Английский

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