全部文献期刊会议图书|学者科研项目
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作者:Yusuf Sert , Sanae Lahmidi , Mohamed El Hafi ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2020, Vol.1206
摘要:... In addition, theoretical calculations including an optimized structure analysis, Hirshfeld surface analysis, High Occupied Molecular Orbital (HOMO)-Lowest Unoccupied Molecular Orbital (LUMO) analysis, UV–Vis. parameters with an IEFPCM solvent model, MEP-Molecular Electrost...
作者:Ayse Tan
来源:[J].Journal of Molecular Structure(IF 1.404), 2020
摘要:... The binding modes of the 1,2,3-triazole compounds ( 5 and 6 ) with the active site of xanthine oxidase were explained based on molecular docking studies. The molecular docking studies showed that the aromatic structure, π-π interactions and hydrophobic interactions play...
作者:Lu Zhang , Liang Xu , Zong-cai Tu ...
来源:[J].Food Chemistry(IF 3.334), 2020, Vol.309
摘要:... The mechanism was elucidated through the interaction between OVA and ISQ, and changes in glycation sites and degree of each site as deduced by spectroscopy, spectrometry and molecular docking. ISQ significantly inhibited OVA glycation by attenuating the conformational ch...
作者:Jing Zhang , Linfeng Chen , Yaxian Zhu ...
来源:[J].Food Chemistry(IF 3.334), 2020, Vol.309
摘要:Abstract(#br)To reveal the potential effects of hydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) on catalase (CAT), the interactions of 1-hydroxynaphthalene (1-OHNap), 9-hydroxyphenanthrene (9-OHPhe) and 1-hydroxypyrene (1-OHPyr) with CAT were investigated using multi-spectroscopic and molecular docking...
作者:Younos Bouzian , Khalid Karrouchi , Yusuf Sert ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2020, Vol.1209
摘要:... Molecular docking was performed to position compounds 2 and 3 into the S. aureus 1JIJ active site to rationalize the probable mode of action, binding affinity, and orientation of the molecules at the active site of receptor.
作者:Rachana Joshi , Ankita Kumari , Karuna Singh ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2020, Vol.1206
摘要:... The atomic charges have been calculated at the selected atoms, and the reactive sites have been assigned on the surface of the molecules through molecular electrostatic potential (MEP) map. In order to obtain an insight into the structure and reactivity behaviour, the conce...
作者:Yejun Deng , Lixin Huang , Caihong Zhang ...
来源:[J].Industrial Crops & Products(IF 2.468), 2020, Vol.148
摘要:... To explain this phenomenon, molecular docking simulation was used to reveal the interactions between tyrosinase and peptides. More docking sites were observed between RHAKF and tyrosinase, and this likely supported the better inhibitory behavior of RHAKF. These findings impli...
作者:N.R. Sreenatha , A.S. Jeevan Chakravarthy , B. Suchithra ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2020, Vol.1210
摘要:... The interaction energies play a major role in the supramolecular architecture of molecular units in a crystal. These were calculated and analyzed using the energy density wave function of B3LYP/6-31G(d,p), which revealed the domination of dispersion energies over classical e...
作者:Xizhe Fu , Tarun Belwal , Yihan He ...
来源:[J].Food Chemistry(IF 3.334), 2020
摘要:... In this work, the interactions between cyanidin-3-O-glucoside (C3G) and OVA in both acidic and neutral pH environment were investigated by spectroscopic methods and molecular docking analysis. The results revealed that fluorescence quenching mechanism of OVA-C3G was predo...
作者:Bedriye Seda Kurşun Aktar , Yusuf Sıcak , Tuğba Taşkın Tok ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2020
摘要:... All calculations indicated the suitability of use of the molecular docking approach for understanding interaction mechanisms and crucial fragments of novel hit compounds such as the potential lead AChE and BChE inhibitor candidates.

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