مطالعه نظری پایداری داروی دارای عامل آلکیله‌کننده کلرامبوسیل با نانولوله‌های کربنی و نانولوله‌های بور نیتریدی : روش‌های مکانیک کوانتومی/مکانیک مولکولی (QM/MM)
محورهای موضوعی : تحقیقات در علوم مهندسی سطح و نانو مواد
محمد حسن جمشیدی
1
,
ندا حسن زاده
2
,
حوریه یحیایی
3
,
امیر بهرامی
4
1 - گروه شیمی، واحد اهواز، دانشگاه آزاد اسلامی، اهواز، ایران
2 - گروه شیمی، واحد اهواز، دانشگاه آزاد اسلامی، اهواز، ایران
3 - گروه شیمی، واحد زنجان، دانشگاه آزاد اسلامی،زنجان، ایران
4 - گروه فیزیک، واحد اهواز، دانشگاه آزاد اسلامی، اهواز، ایران
کلید واژه: مکانیک کوانتومی (QM) , مکانیک مولکولی (MM) , کلرامبوسیل, عامل آلکیله‌کننده, نانولوله‌های کربنی تک جداره (SWCNTs) و نانولوله‌های نیترید بور (BNNTs) ,
چکیده مقاله :
نانولوله‌ها به‌عنوان وسیله‌ای برای کاهش عوارض جانبی داروهای شیمی‌درمانی و تسهیل رساندن کارآمدتر دارو به بافت‌های هدف عمل می‌کنند. این مطالعه بر دو نوع نانوحامل تمرکز دارد: نانولوله‌های کربنی تک جداره و نانولوله‌های نیترید بور، که هر کدام داروی دارای عامل آلکیله‌کننده را حمل می‌کنند: کلرامبوسیل) این تحقیق به بررسی پایداری این حامل¬ها در دماها و شرایط حلال مختلف می¬پردازد. با استفاده از روش‌های محاسبه مکانیک کوانتومی، تعامل بین ترکیبات دارویی ضد سرطان کلرامبوسیل با دو نانو حامل در طیفی از دماها و محیط‌های حلالی متفاوت مورد بررسی قرار گرفت. با بررسی پارامترهای ترمودینامیکی از طریق محاسبات مکانیک مولکولی مقادیر مربوط به پارامترهای سختی، قطبیت، انرژی آزاد گیبس و همچنین گپ هومو و لوموی ترکیبات محاسبه شد. همچنین با استفاده از محاسبات مکانیک مولکولی، میدان های نیروی بهینه و کمترین حالت انرژی در هر حلال تعیین شد. یافته¬های این تحقیق نویدبخش توسعه سیستم¬های دارورسانی هدفمند و حفظ این ترکیبات دارویی حیاتی است.
Nanotubes serve as a means to reduce the side effects of chemotherapy drugs and facilitate more efficient drug delivery to target tissues. This study focuses on two types of nanocarriers: single-walled carbon nanotubes and boron nitride nanotubes, each of which carries a drug with an alkylating agent: chlorambucil. This research investigates the stability of these carriers at different temperatures and solvent conditions. Using quantum mechanical calculation methods, the interaction between the anticancer medicinal compounds chlorambucil with two nanocarriers (carbon nanotubes and boron nitride nanotubes) was investigated in a range of temperatures and different solvent environments. Checking the thermodynamic parameters through molecular mechanics calculations, the hardness, polarity, Gibbs free energy parameters, as well as the HOMO and LUMO gap of the compounds were calculated. Also, using molecular mechanics calculations, optimal force fields and lowest energy states were determined in each solvent. The findings of this research are promising for the development of targeted drug delivery systems and the preservation of these vital medicinal compounds.
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