fa بررسی جذب داروی هیدرالازین بر روی نانولوله‌های کربنی تک لایه عامل دار شده با استفاده از تئوری تابعیت چگالی داروسازي Pharmacology تحليلي/مقطعي/توصيفي Survey/Cross Sectional/Descriptive <span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span new="" roman="" style="font-family:" times=""><span style="font-weight:bold"><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:">سابقه و هدف</span></span><i><span lang="FA" style="font-size:12.0pt"><span style="font-family:Nazanin"><span style="font-weight:normal">:</span></span></span></i> <i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">خواص منحصر به فرد فیزیکی و شیمیایی نانوساختارهای کربنی در سال&shy;های اخیر باعث به وجود آمدن فرصت هایی برای از بین بردن محدودیت های دارورسانی هدفمند شده است. </span></span></span></i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">حامل&shy;های</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">نانویی</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">با</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">تغییر</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">خصوصیات</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">فارماکوکینتیک</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">دارو باعث</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">بهبود</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">عملکرد</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">دارو</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">وکاهش</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">عوارض</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">جانبی</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">آن</span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">می&shy;شوند</span></span></span></i><i><span dir="LTR" style="font-size:10.0pt"><span style="font-weight:normal">.</span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">پژوهش حاضر، با هدف بررسی</span></span></span></i><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal"> برهمکنش بین داروی هیدرالازین و نانولوله&shy;های کربنی عامل دار، با استفاده از محاسبات </span></span></span></i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">تئوری تابعیت چگالی </span></span></span></i><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">انجام شد. </span></span></span></i><i><span dir="LTR" style="font-size:10.0pt"><span style="font-weight:normal"></span></span></i></span></span></span></span></span></span><br> <span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span new="" roman="" style="font-family:" times=""><span style="font-weight:bold"><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.3pt">روش بررسی</span></span></span><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.3pt"><span style="font-weight:normal">:</span></span></span></span></i> <i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">عملکرد نانو ساختارهای کربنی برای جذب داروی هیدرالازین بر روی نانو لوله&shy;های کربنی عامل دار شده با گروه عاملی کربوکسیلی با استفاده از محاسبات کوانتمی مورد بررسی قرار گرفت. محاسبات با روش تئوری تابعیت چگالی و در سطح </span></span></span></span></i><i><span dir="LTR" style="font-size:10.0pt"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">B3LYP/6-31G*</span></span></span></i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal"> با استفاده از&nbsp; نرم افزار گوسین انجام شد.</span></span></span></span></i><i>&nbsp; </i><i><span dir="LTR" style="font-size:10.0pt"><span style="letter-spacing:-.3pt"><span style="font-weight:normal"></span></span></span></i></span></span></span></span></span></span><br> <span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span new="" roman="" style="font-family:" times=""><span style="font-weight:bold"><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt">یافته</span></span></span><span lang="FA" style="font-size:14.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">&shy;</span></span></span></span><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt">ها:</span></span></span> <i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">با استفاده از ساختارهای بهینه شده، انرژی جذ</span></span></span></span></i><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">ب، انرژی بالاترین </span></span></span></span></i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">اوربیتال مولکولی ^اشغال شده، انرژی پائین ترین اوربیتال مولکولی اشغال نشده، </span></span></span></span></i><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">نمودارهای </span></span></span></span></i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">چگالی حالت، اندیس&shy;های</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">واکنش</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">پذیری،</span></span></span></span></i><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal"> پارامتر اتم&shy;ها در مولکول، </span></span></span></span></i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">توابع ترمودینامیکی و نمودار پتانسیل الکتروستاتیکی مولکول محاسبه</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">و</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">نتایج</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">مورد</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">بحث</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">و</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">بررسی</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">قرار</span></span></span></span></i><i> </i><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">گرفت</span></span></span></span></i><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">.</span></span></span></span></i></span></span></span></span></span></span><br> <span style="font-size:11pt"><span style="line-height:normal"><span style="direction:rtl"><span style="unicode-bidi:embed"><span new="" roman="" style="font-family:" times=""><span style="font-weight:bold"><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:">نتیجه</span></span><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">&shy;</span></span></span><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:">گیری</span></span><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="font-weight:normal">:</span></span></span></i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal"> <i>تجزیه و تحلیل توابع ترمودینامیکی و انرژی جذب نشان داد که کمپلکس تشکیل شده پایدار است. همچنین بر اساس </i></span></span></span></span><i><span lang="AR-SA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">نتایج حاصل از </span></span></span></span></i><i><span lang="FA" style="font-size:12.0pt"><span b="" nazanin="" style="font-family:"><span style="letter-spacing:-.2pt"><span style="font-weight:normal">بررسی ماهیت پیوند، مشاهده شد پیوند هیدروژنی بین هیدرالازین و گروه عاملی نانولوله کربنی عامل دار برقرار شده و پیش بینی می&shy;شود این نوع نانولوله کربنی عامل&shy;دار حامل مناسبی برای رسانش داروی هیدرالازین به سلول&shy;های هدف باشد.</span></span></span></span></i><span lang="FA" style="font-size:12.0pt"><span b="" koodak="" style="font-family:"><span style="font-weight:normal"></span></span></span></span></span></span></span></span></span><br> &nbsp; <span style="font-size:12pt"><span style="text-justify:kashida"><span style="text-kashida:0%"><span style="line-height:11.0pt"><span new="" roman="" style="font-family:" times=""><b><span style="font-size:11.0pt">Background</span></b><span style="font-size:11.0pt">: In recent years, advances in nanotechnology presents opportunities to overcome limitations in targeted drug delivery. Nano drug carriers have the ability to change the pharmacokinetics of drugs and can improve efficacy and reduce side effects. The objective of the present work is to study the interaction of Hydralazine with functionalized carbon nanotubes by performing <a name="_Hlk68906782">density functional theory</a> calculations. </span></span></span></span></span></span><br> <span style="font-size:12pt"><span style="text-justify:kashida"><span style="text-kashida:0%"><span style="line-height:11.0pt"><span new="" roman="" style="font-family:" times=""><b><span style="font-size:11.0pt">Materials and methods</span></b><span style="font-size:11.0pt">: The behavior of hydralazine molecule adsorbed onto functionalized SWCNT was examined. The calculations were performed by Gaussian 09 software, using B3LYP density functional theory at the 6-31G^* level. </span></span></span></span></span></span><br> <span style="font-size:12pt"><span style="text-justify:inter-ideograph"><span style="line-height:11.0pt"><span new="" roman="" style="font-family:" times=""><b><span style="font-size:11.0pt">Results</span></b><span style="font-size:11.0pt">: The optimized structures were used to calculate the adsorption energy, </span><span style="font-size:11.0pt">highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO)</span><span style="font-size:11.0pt">, graphs of density of states, reactivity indexes, parameters of atoms in molecules, thermodynamic properties </span><span style="font-size:11.0pt">and molecular electrostatic potential were discussed.</span><span style="font-size:11.0pt"></span></span></span></span></span><br> <span style="font-size:12pt"><span style="text-justify:kashida"><span style="text-kashida:0%"><span style="line-height:11.0pt"><span new="" roman="" style="font-family:" times=""><b><span style="font-size:11.0pt">Conclusion</span></b><span style="font-size:11.0pt">: Analysis of thermodynamic functions and adsorption energy showed that the complex formed is stable. Furthermore, based on the results of bonding characteristic analysis, it was observed a hydrogen bond formed between hydralazine and functionalized CNT and this type of functionalized carbon nanotube was expected to be suitable nanocarier for delivery of hydralazine to target cells.</span></span></span></span></span></span><br> &nbsp; جذب سطحی, نانولوله کربنی, هیدرالازین, تئوری تابعیت چگالی Adsorption, Carbon Nanotubes, Hydralazine, Density Functional Theory 272 280 http://tmuj.iautmu.ac.ir/browse.php?a_code=A-10-1485-1&slc_lang=fa&sid=1 Kimia Maleki کیمیا ملکی kimia15779@yahoo.com 100319475328460010656 100319475328460010656 No PharmD, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran دکتری داروسازی، دانشکده داروسازی و علوم دارویی علوم پزشکی تهران، دانشگاه آزاد اسلامی، تهران، ایران Shahla Hamedani شهلا همدانی sh_hamedani2004@yahoo.com 100319475328460010657 100319475328460010657 Yes Department of Basic Sciences, Abhar Branch, Islamic Azad University, Abhar, Iran استادیار،گروه علوم پایه، ابهر،دانشگاه آزاد اسلامی، ابهر، ایران