Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water
نویسندگان
چکیده مقاله:
In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of for interactions of 5-Fluorouracil Anticancer Drug with theses Nano cones. The percent of change of energy gap (%ΔEg) shows that the complex formation of 5-Fluorouracil with BP nano cone is more suitable
منابع مشابه
Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods
The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a base set of 6-31 g * and B3LYP hybrid functions. Then, IR calculations, frontier molecular orbit...
متن کاملCarbon and BN nanocones as nano carriers for 5-Fluorouracil, a DFT study
5-Fluorouracil (5-FU) is an anticancer drug. In this work, we have investigated the electronic properties and topological analysis of interaction between 5-FU and carbon nanocone and BN nanocone. The structural stability of isomer complexes of 5-FU with carbon nanocone and BN nanocone have been investigated for two position of interactions. We have found that the most stable complexes are forme...
متن کاملCarbon and BN nanocones as nano carriers for 5-Fluorouracil, a DFT study
5-Fluorouracil (5-FU) is an anticancer drug. In this work, we have investigated the electronic properties and topological analysis of interaction between 5-FU and carbon nanocone and BN nanocone. The structural stability of isomer complexes of 5-FU with carbon nanocone and BN nanocone have been investigated for two position of interactions. We have found that the most stable complexes are forme...
متن کاملTheoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basissets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. Weuse chem Office software and hyper chem at the end data will be presented as tables and Figs.Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. Threeimportant energy par...
متن کاملnano-rods zno as an efficient catalyst for the synthesis of chromene phosphonates, direct amidation and formylation of amines
چکیده ندارد.
A Density Functional Theory Study of Boron Nitride Nano-Ribbons
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ذخیره در منابع من قبلا به منابع من ذحیره شده{@ msg_add @}
عنوان ژورنال
دوره 4 شماره 3
صفحات 111- 116
تاریخ انتشار 2017-11-01
با دنبال کردن یک ژورنال هنگامی که شماره جدید این ژورنال منتشر می شود به شما از طریق ایمیل اطلاع داده می شود.
کلمات کلیدی
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023