Yujie Dai

Research Field

Neurovascular bundle

10.1016/j.neuroscience.2019.09.022

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Citations (36)

Molecular docking and QSAR study on steroidal compounds as aromatase inhibitors

European Journal of Medicinal Chemistry (2010)

Yujie Dai Qiang Wang Xiuli Zhang Shiru Jia Heng Zheng

Docking (animal)

10.1016/j.ejmech.2010.09.011

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Citations (47)

A Combined Computational–Experimental Study on the Substrate Binding and Reaction Mechanism of Salicylic Acid Decarboxylase

Catalysts (2022)

Fuqiang Chen Yipei Zhao Chenghua Zhang Wei Wang Jian Gao

Salicylic acid decarboxylase (SDC) from the amidohydrolase superfamily (AHS) catalyzes the reversible decarboxylation of salicylic acid to form phenol. In this study, the substrate binding mode and reaction mechanism of SDC were investigated using computational and crystallographic methods. Quantum chemical calculations show that the enzyme follows the general mechanism of AHS decarboxylases. Namely, the reaction begins with proton transfer from a metal-coordinated aspartic acid residue (Asp298 in SDC) to the C1 of salicylic acid, which is followed by the C–C bond cleavage, to generate the phenol product and release CO2. Interestingly, the calculations show that SDC is a Mg-dependent enzyme rather than the previously proposed Zn-dependent, and the substrate is shown to be bidentately coordinated to the metal center in the catalysis, which is also different from the previous proposal. These predictions are corroborated by the crystal structure of SDC solved in complex with the substrate analogue 2-nitrophenol. The mechanistic insights into SDC in the present study provide important information for the rational design of the enzyme.

Decarboxylation

Residue (chemistry)

10.3390/catal12121577

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Citations (1)

Erratum to: Study on the purification of polysaccharides from Noscoc flagelliforme with radial flow chromatography

Biotechnology and Bioprocess Engineering (2009)

Yujie Dai Jingwen Wang Shiru Jia Si-Jun Yue Mengyao Jia

10.1007/s12257-009-1001-3

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Citations (0)

Design, synthesis and activity of flavonoids aromatase inhibitors

IOP Conference Series Earth and Environmental Science (2018)

Yichao Geng Yanchun Liu Kui Lu Liming Zhang Xiuli Zhang

Steroidal and non-steroidal aromatase inhibitors target the suppression of estrogen biosynthesis in the treatment of breast cancer. However, in this treatment regime, steroid-type inhibitors may have serious side effects. Therefore, in recent years, researchers have increasingly focused on developing non-steroidal derivatives and undertaken experiments to investigate the potential clinical use of these derivatives. As a kind of non-steroidal inhibitor of natural products, flavonoids have great potential to inhibit the activity of aromatic enzymes. In this study, 10 flavonoids-non-steroidal aromatase inhibitors were synthesized by alkylation reaction and structures were determined by 1HNMR analysis. The inhibitory activity of aromatase was determined by using CYP19/MFC high-throughput screening kit. Then, the effect of substituent on the inhibition activity of aromatic enzymes was summarized. The study could provide basic data and ideas for further searching for a higher activity of flavonoid aromatase inhibitors.

10.1088/1755-1315/199/3/032062

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Citations (4)

The catalytic activity for ginkgolic acid biodegradation, homology modeling and molecular dynamic simulation of salicylic acid decarboxylase

Computational Biology and Chemistry (2018)

Yanying Hu Qingyuan Hua Guojuan Sun K. Shi Huitu Zhang

Homology

10.1016/j.compbiolchem.2018.05.003

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Citations (14)

Cu2(OH)3NO3 nanozyme sensor array for the discrimination of multiple sulfides in food

Biosensors and Bioelectronics (2024)