رزاقی اصل, نیما ، کریمی, ادیبه ، عبادی, احمد (1397) پتانسیل یک ترکیب طبیعی بر علیه اختلالات عصبی: مطالعه مجازی آرتوفلاوانوکومارین به عنوان مهار کننده بتا-سکرتاز 1. Computational Biology and Chemistry ــ 77 . ص.ص.307-317. شاپا 1476-9271
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آدرس اینترنتی رسمی : https://www.sciencedirect.com/science/article/pii/...
عنوان انگليسی
The potential of natural product vs neurodegenerative disorders: In silico study of artoflavanocoumarin as BACE-1 inhibitor
خلاصه انگلیسی
Increasing evidence suggests the beneficial impact of flavonoid-rich nutrition on normal cognitive function. It has been revealed that flavonoids can slow neurodegenerative processes in situations such as Alzheimer’s disease (AD). The β-secretase (BACE-1) is one of the most studied targets in AD therapy owing to its role in producing Aβ plaques. In fact the unique role of BACE-1 in pathogenesis of neurodegenerative diseases has made it a druggable target to develop anti-AD agents. Taking into account the anti-amyloidogenic and anti-oxidative properties, flavonoids have received considerable attention as lead candidates for anti-AD drug discovery projects. In continuation to our interest toward rational exploration of potential anti-AD agents, it was attempted to conduct a combined structure based in silico study and explore pharmacophore of a flavanocoumarin derivative as BACE-1 Inhibitor. Ab initio studies showed that both pseudo-axial and pseudo-equatorial conformers could convert to each other freely at room temperature. Within this study it was revealed that artoflavanocoumarin possess essential pharmacophoric groups to inhibit BACE-1. Considering four different protonation states of BACE-1 as di-deprotonated, diprotonated, protonated Asp32 and protonated Asp228, it was also found that affinity of artoflavanocoumarin toward different protonation states of BACE-1could be ranked as Asp32p-Asp228i > di-deprotonated ∼ Asp32i-Asp228p >> diprotonated. PMF study on artoflavanocoumarin showed that it could pass 1.8 kcal/mol free energy barrier from water to DPPC lipid bilayer. Moreover the pros and cons of artoflavanocoumarin as a lead compound were elucidated.
نوع سند : | مقاله |
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زبان سند : | انگلیسی |
نویسنده اول : | نیما رزاقی اصل |
نویسنده : | ادیبه کریمی |
نویسنده مسئول : | احمد عبادی |
ضریب تاثیر و نمایه مجلات: | IF: 1.581 Indexed in: ISI, PubMed/Medline/Index Medicus, Scopus, |
کلیدواژه ها (انگلیسی): | Alzheimer’s disease - BACE-1 - Natural products - Artoflavanocoumarin - In silico study |
موضوعات : | QV فارماکولوژی > QV 744 شیمی دارویی |
بخش های دانشگاهی : | دانشکده داروسازی > بخش شیمی دارویی |
کد شناسایی : | 10824 |
ارائه شده توسط : | دکتر نیما رزاقی اصل |
ارائه شده در تاریخ : | 24 آبان 1397 12:37 |
آخرین تغییر : | 07 اسفند 1400 11:14 |
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