Molecular Dynamic Simulation of α-synuclein Aggregation and Investigation of it,s Effective Factors
محل انتشار: بیست و یکمین کنفرانس شیمی فیزیک انجمن شیمی ایران
سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 306
نسخه کامل این مقاله ارائه نشده است و در دسترس نمی باشد
- صدور گواهی نمایه سازی
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
ISPTC21_034
تاریخ نمایه سازی: 30 دی 1397
چکیده مقاله:
Parkinson’s disease (PD) is the second most common neurodegenerative disorder, afflictingnearly 1% of the population over the age of 60 years. Aggregation of α-syn leading todopaminergic neuronal death has been recognized as one of the main pathogenic factors in theinitiation and progression of PD. Consequently, α-syn has been targeted for the development oftherapeutics for PD.Human α-syn is a natively unfolded 140-amino-acidresidue protein widely expressed inneurons, found predominantly in presynaptic terminals [1-3]. Structurally, α-synuclein features anN-terminal domain (residues 1–60), a central hydrophobic portion denoted as non-amyloid betacomponent (NAC, residues 61–95) and a C-terminal negatively charged region (residues 96–140). NAC domain, is required for alpha-synuclein to polymerize into amyloid filaments, whichare the major components of alpha-synuclein pathological inclusions.Here we present the mechanisms and kinetics of NAC domain of α-synuclein aggregationusing the molecular dynamics simulation method, as well as crucial factors affecting thisprocess.The results of the simulation studies were presented as structural data like hydrogenbonding, interacting residues and various distribution functions as well as energetics of theconsidered system. The interaction energies, and the contribution of lennard-Jones andelectrostatic interactions in intarction energy have been also analysed.
کلیدواژه ها:
نویسندگان
Mahrokh Rezaei-kamelabad
Molecular Simulation Lab. Azarbaijan Shahid Madani University, Tabriz, Iran- Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
Jaber Jahanbin-Sardroodi
Molecular Simulation Lab. Azarbaijan Shahid Madani University, Tabriz, Iran- Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
Alireza Rastkar-Ebrahimzadeh
Molecular Simulation Lab. Azarbaijan Shahid Madani University, Tabriz, Iran- Department of Physics, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran