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RISS 인기검색어
- 검색키워드
- 저자 : Ghadamgahi, Maryam (검색결과 3 건)
- 무료
- 기관 내 무료
- 유료
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Maryam Ghadamgahi,Davood Ajloo 대한화학회 2015 Bulletin of the Korean Chemical Society Vol.36 No.1
Spontaneous encapsulation of drugs into carbon nanotubes (CNTs) has attracted great interest because of their importance in biological and biomedical devices. In this work, the diameter dependence of 20 drugs on the carbon nanotube size was explored via molecular dynamics (MD) simulation. Negative free energy of interaction, reduced potential of mean force, reduced CNT–drug distance, and reduced number of water molecules after encapsulation confirm the encapsulation of the drug into the smallest possible size of CNT. The variations of the radius of gyration of the CNTs and drugs were compared to explore the correlation trend. One of the factors influencing the encapsulation and insertion of drug is the size of the nanotube. In addition, the linear correlation between the drug and the nanotube size was confirmed by quantitative structure–property relationship (QSPR) analysis, and themultiple linear regression (MLR) method was applied to develop the correlation model. The regression parameter provided by the MLR method was R2 = 0.99 for prediction of the drug gyration radius. The MLR prediction confirms that the larger drug molecule prefers to locate inside a larger CNT, which agrees with MD data. It was found that there is π–π interaction between the oxygen atoms and the aromatic ring of some of the drugs and the aromatic rings of CNTs are conjugated; this helps the drug molecule to locate inside the CNT. These theoretical methods provide a simple, detailed, and alternative method to obtain optimal tube size for encapsulation.
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Ajloo, Davood,Ghadamgahi, Maryam,Shaheri, Freshte,Zarei, Kobra Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.5
Co(II)-tetrasulfonated phthalocyanine (CoTSP) is known to be aggregated to dimer at high concentration levels in water. A study on the aggregation of CoTSP using multivariate curve resolution analysis of the visible absorbance spectra over a concentration range of 30, 40 and 50 ${\mu}M$ in the presence of dimethyl sulfoxide (DMSO), dimethyl formamide (DMF), acetonitrile (AN) and ethanol (EtOH) in the concentration range of 0 to 3.57 M is conducted. A hard modeling-based multivariate curve resolution method was applied to determine the dissociation constants of the CoTSP aggregates at various temperatures ranging from 25, 45 and $65^{\circ}C$ and in the presence of various co-solvents. Dissociation constant for aggregation was increased and then decrease by temperature and concentration of phthalocyanine, respectively. Utilizing the vant Hoff relation, the enthalpy and entropy of the dissociation equilibriums were calculated. For the dissociation of both aggregates, the enthalpy and entropy changes were positive and negative, respectively. Molecular dynamics simulation of cosolvent effect on CoTSP aggregation was done to confirm spectroscopy results. Results of radial distribution function (RDF), root mean square deviation (RMSD) and distance curves confirmed more effect of polar solvent to decrease monomer formation.
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Davood Ajloo,Maryam Ghadamgahi,Freshte Shaheri,Kobra Zarei 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.5
Co(II)-tetrasulfonated phthalocyanine (CoTSP) is known to be aggregated to dimer at high concentration levels in water. A study on the aggregation of CoTSP using multivariate curve resolution analysis of the visible absorbance spectra over a concentration range of 30, 40 and 50 μM in the presence of dimethyl sulfoxide (DMSO), dimethyl formamide (DMF), acetonitrile (AN) and ethanol (EtOH) in the concentration range of 0 to 3.57 M is conducted. A hard modeling-based multivariate curve resolution method was applied to determine the dissociation constants of the CoTSP aggregates at various temperatures ranging from 25, 45 and 65 °C and in the presence of various co-solvents. Dissociation constant for aggregation was increased and then decrease by temperature and concentration of phthalocyanine, respectively. Utilizing the vant Hoff relation, the enthalpy and entropy of the dissociation equilibriums were calculated. For the dissociation of both aggregates, the enthalpy and entropy changes were positive and negative, respectively. Molecular dynamics simulation of cosolvent effect on CoTSP aggregation was done to confirm spectroscopy results. Results of radial distribution function (RDF), root mean square deviation (RMSD) and distance curves confirmed more effect of polar solvent to decrease monomer formation.
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