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ارائه مدل جامع ترمودینامیکی برای پیش بینی حلالیت داروها در آب با استفاده از حلال‌های یوتکتیک عمیق به عنوان کمک حلال | ||
| شیمى کاربردى روز | ||
| دوره 20، شماره 74، فروردین 1404، صفحه 235-264 اصل مقاله (1.54 M) | ||
| نوع مقاله: مقاله علمی پژوهشی | ||
| شناسه دیجیتال (DOI): 10.22075/chem.2025.36862.2344 | ||
| نویسندگان | ||
| مائده سادات خیام نکویی؛ عاطفه رجبی؛ رضا حق بخش* | ||
| گروه مهندسی شیمی، دانشکده فنی و مهندسی ، دانشگاه اصفهان، اصفهان، ایران | ||
| تاریخ دریافت: 22 بهمن 1403، تاریخ بازنگری: 21 اردیبهشت 1404، تاریخ پذیرش: 28 خرداد 1404 | ||
| چکیده | ||
| باتوجه‌به پایین بودن نسبی میزان حلالیت داروها در آب، نیاز به استفاده از روش‌هایی برای افزایش میزان حلالیت داروها در آب در صنایع دارویی محسوس می‌باشد. از جمله این روش‌ها استفاده از حلال‌های کمکی است. در میان ترکیبات مختلف به‌عنوان کمک حلال، حلال‌های یوتکتیک عمیق به دلیل سازگاری با محیط‌زیست، ارزان بودن و قابلیت مهندسی شدن خواص آن، پتانسیل گسترده‌ای در صنایع داروسازی یافته‌اند. باتوجه‌به تعداد و تنوع فراوان انواع داروها و حلال‌های یوتکتیک عمیق، امکان انجام مطالعات آزمایشگاهی برای تعیین میزان اثرگذاری کمک حلال‌ها بر روی حلالیت انواع داروها امکان‌پذیر نمی‌باشد؛ لذا محققان با استفاده از ارائه مدل‌های ترمودینامیکی می‌توانند میزان افزایش حلالیت داروها در آب را تخمین بزنند. در این پژوهش به بررسی عملکرد 5 مدل ترمودینامیکی پرداخته شده است. مدل‌های موجود، تجربی هستند و در نتیجه قابلیت پیش‌بینی ندارند؛ لذا برای حل این مشکل، مدل خیام- رجبی-حق بخش (KRH) برای اولین بار به‌عنوان اولین مدل پیش‌بینی‌کننده جامع و دقیق برای تخمین میزان حلالیت انواع داروها در آب به کمک حلال‌های یوتکتیک عمیق به‌عنوان کمک حلال ارائه گردید. برای توسعه این مدل از بانک داده وسیعی شامل 1489 داده آزمایشگاهی برای 13 داروی متنوع و 17 حلال یوتکتیک عمیق استفاده گردید. میزان درصد AARD% این مدل برابر 00/13 که نشان‌دهنده دقت بالای این مدل می‌باشد. مطالعات آماری بر روی مدل KRH نشان‌دهنده رفتار قابل‌قبول و بدون سوگیری در تمام داروها و حلال‌های یوتکتیک عمیق بررسی شده می‌باشد. این مدل به دلیل جامعیت، دقت و نیازنداشتن به داده‌های آزمایشگاهی برای تخمین، کاربرد گسترده‌ای برای استفاده توسط محققان را دارد. | ||
| کلیدواژه‌ها | ||
| حلالیت دارو؛ حلال‌های سبز؛ حلال‌های کمکی؛ حلال‌های یوتکتیک عمیق؛ مدل‌های ترمودینامیکی | ||
| عنوان مقاله [English] | ||
| Proposing a comprehensive thermodynamic model for the prediction of drugs solubilities in water using Deep Eutectic Solvents as co-solvents | ||
| نویسندگان [English] | ||
| Maedeh Sadat Khayam Nekouei؛ Atefe Rajabi؛ Reza Haghbakhsh | ||
| Department of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, Iran. | ||
| چکیده [English] | ||
| Given the common challenge of low solubility of many drugs in water, it is vital to implement novel methods to improve it. One method that is widely used across various applications is the use of co-solvents. In particular, Deep Eutectic Solvents have been recognized for their potential in the pharmaceutical industries. This potential is due to their environmental compatibility, cost-effectiveness, and desirable properties. Due to the large number and variety of deep eutectic solvents, it is not possible to perform experimental studies to determine the effect of Deep Eutectic Solvents on the solubility of drugs in water. Thus, it is vital to have thermodynamic models, to help researchers to estimate how the co-solvents enhance the solubility of drugs. This research investigates the performance of five relevant thermodynamic models. The investigated models are all empirical and require regression on the experimental data of each system to be used, which makes them non-predictive. Therefore, to overcome this issue, for the first time, the Khayam-Rajabi-Haghbakhsh model (KRH) has been developed as the first comprehensive and accurate predictive model for estimating the solubility of various drugs in water considering Deep Eutectic Solvents as co-solvents. For the development of this model, a comprehensive data bank including 1489 experimental data points for 13 different drugs and 17 Deep Eutectic Solvents has been used. The AARD% of this model has been calculated to be 13.00, indicating a high level of accuracy. Statistical analysis demonstrates acceptable and unbiased performance across all Deep Eutectic Solvents and drugs investigated. This model is widely utilized for various drug systems, water, and Deep Eutectic Solvents as co-solvents due to its comprehensiveness, accuracy, and capability to estimate drug solubility without needing experimental data. | ||
| کلیدواژه‌ها [English] | ||
| Drug solubility, Green solvents, Co-solvents, Deep Eutectic Solvents, Thermodynamic models | ||
| مراجع | ||
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آمار تعداد مشاهده مقاله: 64 تعداد دریافت فایل اصل مقاله: 42 |
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