Methods for ADMET
Mengwu Xiao, Haihong Han, Aixi Hu*. A New Hybrid Molecular Fingerprint and Its Application in the Computation of LogP. The 13th National Symposium of Computer & Computational Chemistry, 2014, read more
Methods for CADD
- Get Docking Box for Autodock Vina and LeDock, A PyMOL Plugin
- Protein Pocket Finder
- Virtual library generator
- Docking Manager
Autodock Vina and LeDock are widely used in the simulation of the interactions between proteins and small molecules. Docking Box is a key parameter for the docking. For the convenience and accuracy of the docking, this tool, Getbox-PyMOL-Plugin, is designed and created by Mengwu Xiao (Hunan University), which is first uploaded to BioMS forum in 2014. read more
I Rewrite the code of Pocket Picker in C language. The speed of C version is faster than python version. read more
Here we developed a java version fragment decompose tool and virtual compounds library generator. The open-source CDK, RDKit and Indigo chemoinformatics toolkits are combined in the program. read more
To simplify the procedures of drug virtual screening, and manage the result data effectively, Docking Manager is developed to deal with this effectively. The software is based on Autodock vina, Open Babel and PyMol. The software also support dividing jobs to 2 or more computers. read more
Chemical Databases
- Influenza Neuraminidase Inhibitor Database
- LabChem Database
- image2mol
In order to develop novel influenza neuraminidase inhibitors (NAIs), the NAIs database software is build based on JAVA and several open source software. A series of statistical works on the compounds in the database were carried out, including physical parameters, murcko skeletons, ring systems and synthesizable fragments. After that, based on the idea of "inverse synthesis", the synthesizable fragment library was further applied in the virtual NAIs library design. read more
Before I join my current laboratory, the reagent management in our lab is quite simple and not easy to use. All reagent informations are recorded in a word file with non-standard formats. Therefore I developed a laboratory chemical database. And it can be accessed via computer, phone, and web. It supports structure search (exact, sub-structure, similar) and keywords search (chemical name, type, CAS No., position). and it also support data update. read more
In order to solve the problem of recognizing and translating chemical structures in image documents, many software is developed (ChemOCR, Imago, OSRA, Kekul¨¦, CLiDE, ChemReader). But their GUI interface is not good for use, especially not suitable for chemcial database construction. To accelerate the speed of chemical data collection for our NAIs database, A GUI for imago, image2mol, is developed. Like screen capture software, image2mol is very easy to use. You can capture the chemical structures in the papers or other places on your computer screen, and perform edit, quick transfer to databases and online or native database search. read more
Publications
[1] Mengwu Xiao, Lvjie Xu, Ding Lin, Wenwen Lian, Manying Cui, Meng Zhang, Xiaowei Yan, Shuishi Li, Jun Zhao, Jiao Ye, Ailin Liu, Aixi Hu*. Design, synthesis, and bioassay of 4-thiazolinone derivatives as influenza neuraminidase inhibitors [J], European Journal of Medicinal Chemistry, 2021, 213: 113161. DOI: 10.1016/j.ejmech.2021.113161.
[2] Mengwu Xiao, Jiao Ye, Wenwen Lian, Meng Zhang, Beibei Li, Ailin Liu, Aixi Hu*. Microwave-assisted synthesis, characterization and bioassay of acylhydrazone derivatives as influenza neuraminidase inhibitors [J], Medicinal Chemistry Research, 2017, 26(12): 3216 - 3227. DOI: 10.1007/s00044-017-2015-6.
[3] Liming Chang#, Mengwu Xiao#, Linlin Yang, Shuai Wang, Sai-Qi Wang, Andreas Bender, Aixi Hu, Zhe-Sheng Chen, Bin Yu*, and Hong-Min Liu*. Discovery of a Non-toxic [1, 2, 4] Triazolo [1, 5-A] Pyrimidin-7-One (WS-10) that Modulates ABCB1-Mediated Multidrug Resistance (MDR). Bioorganic & Medicinal Chemistry, 2018, 26(18): 5006-5017. DOI: 10.1016/j.bmc.2018.08.021.
[4] Manying Cui, Mengwu Xiao, Lvjie Xu, Yun Chen, Ailin Liu, Jiao Ye, and Aixi Hu*. Bioassay of ferulic acid derivatives as influenza neuraminidase inhibitors. Archiv der Pharmazie, 2020, 353(1): 1900174. DOI: 10.1002/ardp.201900174.
[5] Yilin Fang, Zhilin Wu, Mengwu Xiao, Li Wei, Kangming Li, Yuting Tang, Jiao Ye, Jiannan Xiang, and Aixi Hu*. Design, synthesis, and evaluation of new 2-oxoquinoline arylaminothiazole derivatives as potential anticancer agents. Bioorganic Chemistry, 2020, 106: 104469. DOI: 10.1016/j.bioorg.2020.104469.
[6] Keyang Yuan, Mengwu Xiao, Ying Tan, Jiao Ye*, Yongle Xie, Xiaoxiao Sun, Aixi Hu*, Wenwen Lian, Ailin Liu. Design and one-pot synthesis of 2-thiazolylhydrazone derivatives as influenza neuraminidase inhibitors [J], Molecular Diversity, 2017, 21(3): 565 - 576. DOI: 10.1007/s11030-017-9740-0.
[7] Mengwu Xiao, Haihong Han, Aixi Hu*. A New Hybrid Molecular Fingerprint and Its Application in the Computation of LogP [C]. The 13th National Symposium of Computer & Computational Chemistry, 2015. Link
[8] Yilin Fang, Mengwu Xiao, Aixi Hu*, Jiao Ye, Wenwen Lian, and Ailin Liu, Design, Synthesis, and Evaluation of 3-((4-(t-Butyl)-2-(2-benzylidenehydrazinyl) thiazol-5-yl) methyl) quinolin- 2(1H)-ones as Neuraminidase Inhibitors [J], Chinese Journal of Chemistry, 2016, 34, 403 - 411. DOI: 10.1002/cjoc.201500738.
[9] Ding Lin, Mengwu Xiao, Zihui Yang, Beibei Li, Aixi Hu*, Jiao Ye. Synthesis and Herbicidal Activity of N-(2,2- Dimethyl-7-alkoxy-2,3-dihydrobenzofuran-5-yl)-2-(4-arylxoyphenoxy)propionamides[J], Chemical Research in Chinese Universities, 2017, 33(1): 74-79. DOI: 10.1007/s40242-016-6305-1.
[10] Ying Tan, Mengwu Xiao, Jiao Ye*, Aixi Hu, Ziqing Zeng, Xiaoming Ou. Synthesis, Crystal Structure and Fungicidal Activity of (Z)-3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one O-[(5-Aryl-1,3,4-oxadiazol-2-yl)methyl] oxime. Chemical Journal of Chinese Universities [J], 2017, 38(8): 1375-1382. DOI: 10.7503/cjcu20170024.
[11] Yilin Fang, Zhilin Wu, Mengwu Xiao, Yuting Tang, Kangming Li, Jiao Ye, Jiannan Xiang and Aixi Hu*, One-Pot Three-Component Synthesis of Novel Diethyl ((2-oxo-1,2-dihydroquinolin-3-yl) (arylamino)methyl)phosphonate as Potential Anticancer Agents [J], International Journal of Molecular Sciences, 2016, 17(5): 653-667. DOI: 10.3390/ijms17050653.
[12] Ling Liu, Jiao Ye*, Mengwu Xiao, Keyang Yuan, Mei He, Aixi Hu*, Hao Jia, Ailin Liu. Synthesis of Novel 1,2,4‐Triazole‐3‐thione Derivatives as Influenza Neuraminidase Inhibitors[J]. Journal of Heterocyclic Chemistry, 2019, 56(8): 2192-2201. DOI: 10.1002/jhet.3612.
[13] Ding Lin, Yangjie Yi, Mengwu Xiao, Jia Chen, Jiao Ye, Aixi Hu*, Wenwen Lian, Ailin Liu, Guanhua Du. Design, synthesis and biological evaluation of honokiol derivatives as influenza neuraminidase inhibitors [J]. Journal of Asian Natural Products Research, 2019, 21(11): 1052-1067. DOI: 10.1080/10286020.2018.1509854.
[14] Manying Cui, Jianxia Nie, Zhongzhong Yan, Mengwu Xiao, Ding Lin, Jiao Ye* , Aixi Hu*. Design, synthesis, bioactivity, and DFT calculation of 2-thiazolyl-hydrazone derivatives as influenza neuraminidase inhibitors[J]. Medicinal Chemistry Research , 2019, 28: 938–947. DOI: 10.1007/s00044-019-02343-3.
[15] Zhilin Wu, Yilin Fang,Yuting Tang, Mengwu Xiao, Kangming Li, Jiao Ye, Jiannan Xiang and Ai-Xi Hu*. Synthesis and antitumor evaluation of 5-(benzo [d][1,3] dioxol-5-ylmethyl)-4-(tert-butyl)-N-aryl thiazol-2-amines[J]. MedChemComm, 2016, 7(9): 1768-1774. DOI: 10.1039/C6MD00234J.
[16] Zhiying Yuan, Ziyi Li, Hongqing Zhao, Chuan Gao, Mengwu Xiao, Xingming Jiang, Jianping Zhu, Huiyong Huang, Guangming Xu, and Mengzhou Xie. Effects of different drying methods on the chemical constituents of Lilium lancifolium Thunb. Based on UPLC-MS analysis and antidepressant activity of the main chemical component regaloside A [J]. Journal of Separation Science, 2021, 1 - 13. DOI: https://doi.org/10.1002/jssc.202000969.
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Patents
[1] Aixi Hu*, Mengwu Xiao, Jiao Ye, Meng Zhang, Ailin Liu, Wenwen Lian. 2-(4-thiazolinone-2-imino) thiazole-5-carboxylic ester and preparation method and application thereof[P]. CN106632134B, 2020.01.03.
[2] Aixi Hu, Mengwu Xiao, Jiao Ye, Ailin Liu, Wenwen Lian. 2-[5-(nitrogen azole-1-yl) thiazole-2-imino] thiazolinone and the preparation method and application thereof[P]. CN106608874B, 2019.04.12.
[3] Aixi Hu*, Mengwu Xiao, Jiao Ye, Xiaowei Yan, Ailin Liu, Wenwen Lian£¬Application of 2-[5-(triazol-1-yl) thiazol-2-imino] -5-benzylidene-4-thiazolidinone as NA inhibitor[P], CN106317049B, 2018.09.07.
[4] Aixi Hu*, Mengwu Xiao, Jiao Ye, Xiaowei Yan, Ailin Liu, Wenwen Lian. 2-[(5-Halothiazol-2-yl)imino]-5-benzylidene thiazolidinone and its preparation and application[P], CN105985298B, 2018.02.03.
[5] Jiao Ye*, Mengwu Xiao, Aixi Hu, Xiaoming Ou, 5-phenyl-1,3,4-oxadiazole derivatives and their preparation and application[P]. CN104592216B, 2017.02.15
[6] Jiao Ye*, Mengwu Xiao, Xiaowei Yan, Aixi Hu, Xiaoxiao Sun, Shenyi Qiu, Jiannan Xiang. N-[5-(1,2,4-triazol-1-yl) thiazol-2-yl] aramide and its preparation and application[P], CN103664927B, 2015.06.24.
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