مطالعه نظری ماهیت و قدرت برهمکنش نوکلئوبازهای متیله شده DNA با مایع‌های یونی

نوع مقاله : علمی-پژوهشی

نویسندگان

1 گروه مهندسی شیمی، دانشگاه صنعتی بیرجند، بیرجند، ایران

2 گروه فیزیک، دانشگاه جهرم، جهرم، ایران

چکیده

در این پژوهش، برهمکنش نوکلئوبازهای متیله شده آدنین (m-A)، گوانین (m-G)، سیتوزین (m-C) و تیمین (m-T) با پنج مایع یونی (IL) ([4BF][Bmim]، [4BF][BPy]، [4BF][Ch]، [COO3CH][Bmim] و [COO3CH][Bpy]) با استفاده از نظریه تابعی چگالی (DFT) در سطح نظری X06-2M و مجموعه پایه G(d,p) ++6-311 مورد بررسی قرار گرفت. در این پژوهش، ماهیت و قدرت برهمکنش بین نوکلئوبازهای متیله شده و مایع‌های یونی با استفاده از چهار روش تجزیه و تحلیل اوربیتال پیوندی طبیعی (NBO)، اتم­ها در مولکول‌ها(AIM) ، سطح­ های گرادیان دانسیته کاهش یافته (RDG) و آنالیز تجزیه انرژی (EDA) مورد تجزیه و تحلیل قرار گرفت. نتیجه این پژوهش نشان داد که برهمکنش بین نوکلئوبازهای متیله شده و مایع‌های یونی دارای ماهیت الکترواستاتیک بوده و عمدتاً از روش پیوندهای هیدروژنی است. همچنین به منظور پی بردن به قدرت برهمکنش مایع‌های یونی و نوکلئوبازهای متیله شده، مقدار انرژی پیوندی  ( ) برای کمپلکس ­های مایع یونی...نوکلئوباز متیله شده مورد ارزیابی قرار گرفت. نتیجه محاسبه‌هایDFT  نشان داد که قدرت برهمکنش نوکلئوبازهای متیله شده با مایع‌های یونی دارای ترتیب m-G…IL > m-C…IL > A…IL > m-T…IL است.

کلیدواژه‌ها

موضوعات

مراجع

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