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RISS 인기검색어
- 검색키워드
- 저자 : Beyramabadi, Safar Ali (검색결과 3 건)
- 무료
- 기관 내 무료
- 유료
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Quantum Chemical Studies of Some Sulphanilamide Schiff Bases Inhibitor Activity Using QSAR Methods
Baher, Elham,Darzi, Naser,Morsali, Ali,Beyramabadi, Safar Ali Korean Chemical Society 2015 대한화학회지 Vol.59 No.6
The different calculated quantum chemical descriptors by DFT method were used for prediction of some sulphanilamide Schiff bases inhibitor activity as a binding constant (log K). Multiple linear regression (MLR) and artificial neural network (ANN) were employed for developing the useful quantitative structure activity relationship (QSAR) model. The obtained results presented superiority of ANN model over the MLR one. The offering QSAR model is very easy to computation and Physico-Chemically interpretable. Sensitivity analysis was used to determine the relative importance of each descriptor in ANN model. The order of importance of each descriptor according to this analysis is: molecular volume, molecular weight and dipole moment, respectively. These descriptors appear good information related to different structure of sulphanilamide Schiff bases can participate in their inhibitor activity.
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Monir Teymoori,Ali Morsali,Mohammad Reza Bozorgmehr,S. Ali Beyramabadi 대한화학회 2017 Bulletin of the Korean Chemical Society Vol.38 No.8
Using density functional theory, noncovalent interactions and four mechanisms of covalent functionalization of 6-thioguanine anticancer drug onto γ-Fe2O3 nanoparticles have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of 6-thioguanine onto γ-Fe2O3 nanoparticles is thermodynamically suitable. Hardness and the gap of energy between LUMO and HOMO of 6-thioguanine are higher than the noncovalent configurations, showing the reactivity of 6-thioguanine increases in the presence of γ-Fe2O3 nanoparticles. 6-thioguanine can bond to γ-Fe2O3 nanoparticles through NH2 (k1 mechanism), NH in six-membered ring (k2 mechanism), NH in five-membered ring (k3 mechanism), and S (k4 mechanism) groups. The activation energies, the activation enthalpies and the activation Gibbs free energies of these reactions were calculated. Thermodynamic data indicate that k3 mechanism is exothermic and spontaneous and can take place at room temperature. These results could be generalized to other similar drugs.
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Quantum-Chemical Modeling of Cyclic Peptide-Selenium Nanoparticle as an Anticancer Drug Nanocarrier
Sara Moghimi,Ali Morsali,Mohammad M. Heravi,Safar Ali Beyramabadi 대한화학회 2020 Bulletin of the Korean Chemical Society Vol.41 No.1
Using cyclooctaglycine and Se8 ring model for cyclic peptide (CP) and selenium nanoparticle (SeNP), fifteen noncovalent configurations for the functionalization of gemcitabine (GCB) anticancer drug on cyclic peptide-selenium nanoparticle (CPSeNP) have been studied. In addition to the solvation and binding energies, quantum molecular descriptors were also investigated at M06-2X/6-31G**. According to the large negative values of binding energies, the noncovalent structures (CPSeNP/GCB1-15) exhibit significant energetic stability. The solvation energies demonstrated that solubility of GCB and SeNP increases which is a major factor in any anticancer drug delivery system. The important role of intermolecular hydrogen bonds and Se?X interactions in CPSeNPs was revealed by atoms in molecules (AIM) analysis (X = O, N, C, F, H). Se?X interactions in all configurations are weak interactions. The configurations in which GCB drug is placed parallel to the carrier and interacts simultaneously with CP and SeNP are more stable (more negative energy) than those in which GCB interacts with only CP or SeNP.
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