کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8514438 | 1556507 | 2017 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular Dynamics Simulation of Amorphous Hydroxypropylmethylcellulose and Its Mixtures With Felodipine and Water
ترجمه فارسی عنوان
شبیه سازی دینامیک مولکولی از هیدروکسی پروپیلمیل سلولز آمورف و مخلوط آن با فلتیدین و آب
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کلمات کلیدی
Water in solids - آب در جامداتAmorphous - آمورفGlass transition - انتقال شیشهFree energy of interaction - انرژی آزاد از تعاملPolymers - بسپار یا پلیمر Mobility - تحرکdrug-excipient interaction - تعامل مواد مخدرMolecular dynamics - دینامیک ملکولی یا پویایی مولکولیDiffusion - واپخش یا انتشار Solid dispersion - پراکندگی جامد
موضوعات مرتبط
علوم پزشکی و سلامت
داروسازی، سم شناسی و علوم دارویی
اکتشاف دارویی
چکیده انگلیسی
Understanding drug-polymer molecular interactions, their miscibility, supersaturation potential, and the effects of water uptake may be invaluable for selecting amorphous polymer dispersions that can maximize the oral bioavailability of poorly water-soluble drugs. Molecular dynamics simulations were performed using a model for hydroxypropylmethylcellulose (HPMC) resembling the substitution patterns found experimentally. HPMC at low and high water contents (0.9%-23.0% wt/wt) and mixtures with a hydrophobic drug, felodipine (FEL), were constructed. Tg values and densities after â¼30 ns aging at 298 K were close to published results. Except for hydrogen bonds (HBs) between the 5-O- and a 3-OH group in a neighboring repeat unit, HPMC oxygen atoms have a low HB probability (p < 0.1) perhaps due to shielding by surrounding substituents. Water molecules tend to be isolated at low water content while clusters were prevalent at â¥10.7% water. The Flory-Huggins FEL-HPMC interaction parameter (â0.20 ± 0.07) predicts complete miscibility at all HPMC compositions, in agreement with experiments. However, HBs between the FEL-N-H and HPMC favoring miscibility are disrupted with increasing water. Apparent diffusion coefficients versus water content were generated for water and FEL and a theory for the non-Einsteinian nature of water diffusion is proposed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Pharmaceutical Sciences - Volume 106, Issue 3, March 2017, Pages 803-816
Journal: Journal of Pharmaceutical Sciences - Volume 106, Issue 3, March 2017, Pages 803-816
نویسندگان
Tian-Xiang Xiang, Bradley D. Anderson,