Molecular Simulation of Drug Adsorption and Diffusion in Bio-MOFs

doi:10.6023/A14030221

Acta Chimica Sinica ›› 2014, Vol. 72 ›› Issue (8): 942-948.DOI: 10.6023/A14030221 Previous Articles Next Articles

Article

生物金属-有机骨架材料中药物吸附及扩散的分子模拟研究

刘蓓, 廉源会, 李智, 陈光进

中国石油大学北京重质油国家重点实验室北京 102249

投稿日期:2014-04-01 发布日期:2014-06-19
通讯作者: 刘蓓 E-mail:liub@cup.edu.cn
基金资助:
项目受国家自然科学基金（No. 21006126），教育部新世纪优秀人才支持计划（No. NCET-12-0968）和北京高等学校青年英才计划（No. YETP0674）资助.

Molecular Simulation of Drug Adsorption and Diffusion in Bio-MOFs

Liu Bei, Lian Yuanhui, Li Zhi, Chen Guangjin

State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249

Received:2014-04-01 Published:2014-06-19
Supported by:
Project supported by the National Natural Science Foundation of China (No. 21006126), New Century Excellent Talents Program from Ministry of Education of China (No. NCET-12-0968) and Beijing Youth Talent Plan (No. YETP0674).

1. Molecular Simulation of Drug Adsorption and Diffusion in Bio-MOFs.PDF(505KB)

Abstract

As the novel drug carriers, bio-metal-organic frameworks (bio-MOFs) have attracted much attention recently. As a branch of MOFs, bio-MOFs have features of low density, large specific area, and tunable structures. Bio-MOFs can be biological compatible, thus they have great potential in drug delivery and other biomedical applications. Compared with experiment, it is generally believed that molecular simulation is an efficient way for investigating the fundamental mechanisms of drug delivery in MOFs. In this work, molecular simulation studies were carried out in three bio-MOFs (bio-MOF-1, bio-MOF-11, bio-MOF-100) and one MOF (UMCM-1) to investigate the adsorption and diffusion behaviors of ibuprofen in them. To develop a reliable force field for describing the interactions between bio-MOFs and drug molecules, Gaussian 03 software was used to study the influence of basic sets and algorithms on the calculation of atomic charges of bio-MOFs atoms. Then a combined Monte Carlo and molecular dynamics (MD) simulations were carried out. Canonical Monte Carlo (NVT-MC) and Grand-canonical Monte Carlo (GCMC) simulations were employed to calculate the adsorption of ibuprofen in bio-MOFs studied. Equilibrium molecular dynamics (MD) simulations were carried out in the canonical (NVT) ensemble to investigate the diffusion behaviors of ibuprofen. The effects of the structures of bio-MOFs, the force field, and the electric charges on the adsorption and diffusion behaviors of ibuprofen in the MOFs adopted were studied systematically. In addition, the space configurations of ibuprofen in the selected bio-MOFs were analyzed. Our results show the influence of the structures of bio-MOFs on the adsorption and diffusion properties of ibuprofen molecules is big. The entry and diffusion of guest molecules are influenced greatly by pore diameters of bio-MOFs and the loading and self-diffusion coefficients of ibuprofen are proportional to the porosity of materials. Electrostatic potential enhances the adsorption towards ibuprofen molecules. In addition, we found ibuprofen molecules were preferably adsorbed around the metal ions clusters of MOFs and different optimal configurations of ibuprofen in different materials were found. The information obtained in this work is expected to apply to other theoretical and experimental studies about bio-MOFs related systems in the future.

Key words: bio-metal-organic frameworks, ibuprofen, molecular simulation, adsorption, diffusion

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Liu Bei, Lian Yuanhui, Li Zhi, Chen Guangjin. Molecular Simulation of Drug Adsorption and Diffusion in Bio-MOFs[J]. Acta Chimica Sinica, 2014, 72(8): 942-948.

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生物金属-有机骨架材料中药物吸附及扩散的分子模拟研究

Molecular Simulation of Drug Adsorption and Diffusion in Bio-MOFs

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