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RISS 인기검색어
- 검색키워드
- 저자 : Zoha Azizi (검색결과 4 건)
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Hossein Azizi Toupkanloo,Zoha Rahmani 한국응용생명화학회 2018 Applied Biological Chemistry (Appl Biol Chem) Vol.61 No.2
This work is aimed at providing physical insights about the p–p stacking interactions of some popular drug fragments (DF) including indole (I), benzothiophene (Bt), benzofuran (Bf) and guanine (G), adenine (A), A-thymine (AT), G-cytosine (GC) base pairs using density functional theory (DFT), the atoms in molecule (AIM) theory, and natural bond orbital (NBO) analysis. Several stable conformers of present molecules and complexes were optimized at the M062X/6-311??G(d,p) level of theory. The result shows that the IG1 (see the notation below) and IA6 have maximum interaction energy in all of the two G-based and A-based conformers; and order of the adsorption strength is IG1[BtG6[BfG1 for G-based complexes and IA6[BtA6[BfG6 for A-based complexes. For the base pair–drug fragment complexes, the order of interaction energy was found according to IAT4[BtAT3[BfAT4 and IGC3[BtGC2[BfGC2, for AT and GC base pairs, respectively. Furthermore, our results show that stacking interaction leads to an increase and decrease in hydrogen bond length that involved in the nucleic base–drug fragment interactions. DFT-calculated interaction energies for all present conformers were found to be in a good agreement with the bond critical points data from AIM analysis. In contrast, no reasonable linear correlation was observed between NBO analysis and stability of the all studied conformers. Finally, in order to verify the DFT and AIM results, docking calculations were performed using AutoDock software. According to the binding energy of drug–DNA from AutoDock calculations, the D2-Bt and D1-Bf are the most and the least stable structures, respectively.
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Toupkanloo, Hossein Azizi,Rahmani, Zoha The Korean Society for Applied Biological Chemistr 2018 Applied Biological Chemistry (Appl Biol Chem) Vol.61 No.2
This work is aimed at providing physical insights about the ${\pi}-{\pi}$ stacking interactions of some popular drug fragments (DF) including indole (I), benzothiophene (Bt), benzofuran (Bf) and guanine (G), adenine (A), A-thymine (AT), G-cytosine (GC) base pairs using density functional theory (DFT), the atoms in molecule (AIM) theory, and natural bond orbital (NBO) analysis. Several stable conformers of present molecules and complexes were optimized at the M062X/6-311++G(d,p) level of theory. The result shows that the IG1 (see the notation below) and IA6 have maximum interaction energy in all of the two G-based and A-based conformers; and order of the adsorption strength is IG1 > BtG6 > BfG1 for G-based complexes and IA6 > BtA6 > BfG6 for A-based complexes. For the base pair-drug fragment complexes, the order of interaction energy was found according to IAT4 > BtAT3 > BfAT4 and IGC3 > BtGC2 > BfGC2, for AT and GC base pairs, respectively. Furthermore, our results show that stacking interaction leads to an increase and decrease in hydrogen bond length that involved in the nucleic base-drug fragment interactions. DFT-calculated interaction energies for all present conformers were found to be in a good agreement with the bond critical points data from AIM analysis. In contrast, no reasonable linear correlation was observed between NBO analysis and stability of the all studied conformers. Finally, in order to verify the DFT and AIM results, docking calculations were performed using AutoDock software. According to the binding energy of drug-DNA from AutoDock calculations, the D2-Bt and D1-Bf are the most and the least stable structures, respectively.
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Mohammad Yousefi,Shima Azizi,Seyed Mohsen Peyghambarzadeh,Zoha Azizi 한국화학공학회 2021 Korean Journal of Chemical Engineering Vol.38 No.4
The solubility of ethylene in N-methyl-2-pyrrolidone (NMP) was evaluated at different temperatures, including 278.2, 298.2, and 328.2 K, and different pressures in an experimental pressure decaying setup. The kinetic and equilibrium results were obtained for pure gas absorption. Henry’s law constants were calculated at different temperatures. Eventually, thermodynamic modeling was done using Peng Robinson equation of state (PR-EOS) and UNIQUAC activity coefficient model. The binary interaction parameters, 12, 21, were adjusted and optimized. Regarding the values obtained for binary interaction parameters, it was concluded that this solution has non-ideal behavior. Indeed, because of its low prediction error (3-11%), it was concluded that the correlated thermodynamic model could accurately predict the experimental data.
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Hamidreza Roozbahani,Sarah Maghsoodi,Behrouz Raei,Amirhossein Shahbazi Kootenaei,Zoha Azizi 한국화학공학회 2022 Korean Journal of Chemical Engineering Vol.39 No.3
La2MMnO6 (M=Co, Ni) dual perovskite oxides were synthesized by sol-gel and gel-combustion methods and tested for the total oxidation of propane. The synthesized catalysts were characterized by TPR, XRD, ICP, SEM, TEM, H2-TPR and O2-TPD techniques. The preparation method had a significant effect on the physicochemical properties of samples. The XRD spectra resulting from the synthesized samples revealed the formation of single-phase perovskite structure. The largest BET specific surface area related to the La2NiMnO6 perovskite synthesized by the gelcombustion method was obtained as 35m2g1 after calcination at 500 oC. Based on the findings, the catalysts synthesized by the gel-combustion method showed an increase in specific surface area, oxygen capacity, reducibility and oxygen mobility compared to those synthesized by the sol-gel method. Accordingly, these catalysts revealed a better performance. The acquired results also showed that the presence of Ni improved the catalytic activity compared to Co. The La2NiMnO6 perovskite synthesized by the gel-combustion method with the T90 equal to 415 oC was found to be the most active catalyst, while the La2CoMnO6 double perovskite synthesized by the sol-gel method with the T90 equal to 474 oC demonstrated the lowest activity.
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