دنیای نانو

دنیای نانو

ارزیابی محاسباتی نانو حامل کربن عامل دار شده برای استفاده به عنوان حامل داروی داکاربازین: مطالعات QM/MC

نوع مقاله : مقاله پژوهشی

نویسندگان
1 گروه شیمی،واحد رودهن،دانشگاه آزاد اسلامی،رودهن،ایران
2 دانشجوی کارشناسی ارشد، گروه شیمی، واحد رودهن، دانشگاه آزاد اسلامی، رودهن، ایران.
چکیده
یکی از درمانهای اساسی و با اهمیت در معالجه بیماران سرطانی شیمی درمانی بوده است ولی این شیوه درمانی اختصاصی نبودن داروها نسبت به سلولهای سرطانی محدوده شده است که باعث تشدید کنتراندیکاسیون و پیامدهای ناخواسته و جانبی در سلولهای سالم بدن انسان شده است.بنابراین یافتن نانوسامانه های دارویی برای درمان و معالجه هدفمند سرطان از اهمیت بسیار زیاد و شگفت انگیز برخوردار بوده است.در این پروژه، توان و پتانسیل نانولوله های کربنی تک جداره عامل دار شده به عنوان نانوسامانه تحویل دارو داکاربازین بررسی شد.در نتیجه کاندید اصلی، گروه عاملی COOH برای نانولوله کربنی تک جداره جهت دارورسانی در محیط آبی بوده است و احتمال برهمکنش اتصالی داکاربازین با SWCNT- COOH بررسی شد.بهینه سازی جزء های سازنده برهمکنش و کمپلکس این برهمکنش در فاز گازی و محاسبات ترمودینامیکی توسط متود تابع چگالی B3LYP/6-311+G* انجام شد که نتایج نشان دادند که ساختار نانوسامانه کمپلکسی d پایدار تر است و فرایند به طور خودبه خودی و گرمازا انجام شده است.همچنین با توجه به نتایج، برهمکنش بین مولکولی داکاربازین با SWCNT-COOH از نوع پیوند هیدروژنی است و انتقال بار از سوی SWCNT-COOH به سمت داکاربازین است.در محاسبات مونت کارلو انرژی کل برهمکنش نانوسامانه کمپلکسی افزایش یافته که معادل 926/17- و 〖∆G〗_sol دارای مقدار عددی 02/115- کیلوکالری بر مول بوده است.بنابراین این نانوحامل برای سنتز، حمل و رهاسازی دارو کاربرد داشته اما با وجود سوالات بیشماری در مورد این نانوحامل در پزشکی وجود دارد. می توان امیدوار بود که این معضل در سالهای آینده حل گردد.و بتواند راهگشای درمان هدفمند سرطان باشد..
کلیدواژه‌ها
موضوعات

عنوان مقاله English

Computational evaluation of functionalized carbon nanocarriers for use as dacarbazine drug carriers: QM/MC studies

نویسندگان English

fahimeh najafi 1
pouria Darvish gholami 2
1 Department of Chemistry, Ro.C., Islamic Azad University, Roudehen, Iran.
2 Master's student, Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen, Iran.
چکیده English

One of basic and important treatments for cancer patients has been chemotherapy, but this treatment method has been limited by the lack of specificity of drugs towards cancer cells, which has led to increased contraindications and unwanted and side effects in healthy cells of the human body. Therefore, finding drug nanosystems for targeted cancer treatment and cure has been of great and surprising importance.In this project, potential of functionalized single-walled carbon nanotubes as a nanosystem for drug delivery of dacarbazine was investigated. As a result, main candidate was the COOH functional group for single-walled carbon nanotubes for drug delivery in aqueous media, and the possibility of binding interaction of dacarbazine with SWCNT-COOH was investigated.Optimization of interaction and complex components of this interaction in the gas phase and thermodynamic calculations were performed using the B3LYP/6-311+G* density functional method, which showed that structure of the complex nanosystem d is more stable and the process is spontaneous and exothermic.Also, according to the results, the intermolecular interaction of dacarbazine with SWCNT-COOH is of the hydrogen bond type and the charge transfer is from SWCNT-COOH to dacarbazine.In Monte Carlo calculations, the total interaction energy of the complex nanosystem increased to -17.926 and 〖∆G〗_sol〗 had a numerical value of -115.02 kcal/mol.Therefore, this nanocarrier has been used for drug synthesis, transport, and release, but there are still many questions about this nanocarrier in medicine. It is hoped that this problem will be solved in the coming years and can be a path to targeted cancer treatment.

کلیدواژه‌ها English

Dacarbazine
DFT
Monte Carlo
functional group
SWCNTCOOH
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دوره 21، شماره 81
زمستان 1404
صفحه 30-51

  • تاریخ دریافت 28 آذر 1404
  • تاریخ بازنگری 25 دی 1404
  • تاریخ پذیرش 26 بهمن 1404