Weiwei Xue

Title：Ph.D., Associate Professor, PI

E-mail Address：xueww@cqu.edu.cn

Tel.：

Individual/Group Introduction

Education and Position

2005.09-2009.06, Lanzhou University, majored in Chemistry, B.S.

2009.09-2014.06, Lanzhou University, majored in Cheminformatics, Ph.D. (Supervisor: Prof. Xiaojun Yao)

2018.09-2019.08, Institute for Protein Design at University of Washington, Visiting Scholar

2014.07-now, Chongqing University

Research Interest: My interest lies in developing and applying of molecular modeling and computational intelligence techniques to understand/reveal the molecular mechanism underlying chemical and biological processes (protein-ligand/protein interaction, molecular generation, and protein evolution/folding), and to discovery and design of novel small molecule drug and therapeutic protein candidates.

Awards and Grants

1. Entrepreneurship and Innovation Support Plan for Chinese Overseas Students of Chongqing, Structure based design of allosteric modulators targeting serotonin transporter (Project # cx2020127, Role: PI), 2021.01-2021.12

2. Open Project of Central Nervous System Drug Key Laboratory of Sichuan Provinc, Drug repurposing and anti-depression effect evaluation (Project # 200019-01SZ, Role: PI), 2020.10-2022.10

3. COVID-19 Research Grant of Chongqing Municipal Education Commission, Screening of drug candidates for the COVID-19 and prediction of potential drug resistance, (Project # KYYJ202002, Role: PI), 2020.02-2020.08

4. Fundamental Research Funds for the Central Universities, The role of interaction between mitochondria and endoplasmic reticulum in the occurrence and development of lung cancer (Project # 2019CDYGYB005, Role: PI), 2019.01-2021.12

5. Chongqing Science and Technology Commission, Targets prediction of active molecules by using data-driven computational modeling method (Project # 2018jscx-msybX0287, Role: PI), 2018.10-2020.09

6. National Natural Science Foundation of China, Multiscale study of the mechanisms of action, screening, and biological evaluation of multitarget antidepressants (Project # 21505009, Role: PI), 2016.01-2018.12

Representative articles: 1. Jing Tang#, Xianglu Wu#, Minjie Mou#, Chuan Wang, Lidan Wang, Fengcheng Li, Maiyuan Guo, Jiayi Yin, Wenqin Xie, Xiaona Wang, Yingxiong Wang, Yubin Ding*, Weiwei Xue*, Feng Zhu*. GIMICA: host genetic and immune factors shaping human microbiota. Nucleic Acids Res. 2021, 49(D1): D715-D722.

2. Jingyi Yang#, Xiaoyuan Lin#, Na Xing#, Zhao Zhang, Haiwei Zhang, Haibo Wu*, Weiwei Xue*. Structure-based discovery of novel nonpeptide inhibitors targeting SARS-CoV-2 Mpro. J Chem Inf Model. 2021, 61(8): 3917-3926.

3. Gao Tu, Tingting Fu, Fengyuan Yang, Jingyi Yang, Zhao Zhang, Xiaojun Yao, Weiwei Xue*, Feng Zhu*. Understanding the polypharmacological profiles of triple reuptake inhibitors by molecular simulation. ACS Chem Neurosci. 2021, 12(11): 2013-2026.

4. Jingyi Yang#, Zhao Zhang#, Fengyuan Yang, Haiwei Zhang, Haibo Wu, Feng Zhu*, Weiwei Xue*. Computational design and modeling of nanobodies toward SARS-CoV-2 receptor binding domain. Chem Biol Drug Des. 2021, 89(1): 1-18.

5. Tingting Fu, Gao Tu, Meng Pin, Guoxun Zheng, Fengyuan Yang, Jingyi Yang, Yang Zhang, Xiaojun Yao, Weiwei Xue*, Feng Zhu*. Subtype-selective mechanisms of negative allosteric modulators binding to group I metabotropic glutamate receptors. Acta. Pharmacol. Sin. 2021, 42(8): 1354-1367.

6. Yang Zhang, Guoxun Zheng, Tingting Fu, Jiajun Hong, Fengcheng Li, Xiaojun Yao, Weiwei Xue*, Feng Zhu*. The binding mode of vilazodone in the human serotonin transporter elucidated by ligand docking and molecular dynamics simulations. Phys. Chem. Chem. Phys. 2020, 22(9): 5132-44.

7. Qingxia Yang, Yunxia Wang, Song Zhang, Jing Tang, Fengcheng Li, Jiayi Yin, Yi Li, Jianbo Fu, Bo Li, Yongchao Luo, Weiwei Xue*, Feng Zhu*. Biomarker discovery for immunotherapy of pituitary adenomas: enhanced robustness and prediction ability by modern computational tools. Int. J. Mol. Sci.2019, 20(1): 151.

8. Fengyuan Yang, Guoxun Zheng, Tingting Fu, Xiaofeng Li, Gao Tu, Ying Hong Li, Xiaojun Yao, Weiwei Xue*, Feng Zhu*. Prediction of the binding mode and resistance profile for a dual-target pyrrolyl diketo acid scaffold against HIV-1 integrase and reverse-transcriptase-associated ribonuclease H. Phys. Chem. Chem. Phys. 2018, 20(37): 23873-84.

9. Weiwei Xue, Fengyuan Yang, Panpan Wang, Guoxun Zheng, Yuzong Chen, Xiaojun Yao, Feng Zhu*. What contributes to serotonin-norepinephrine reuptake inhibitors’ dual-targeting mechanism? The key role of transmembrane domain 6 in human serotonin and norepinephrine transporters revealed by molecular dynamics simulation. ACS Chem. Neurosci. 2018, 9(5): 1128-40.

10. Weiwei Xue, Panpan Wang, Bo Li, Yinghong Li, Xiaofei Xu, Fengyuan Yang, Xiaojun Yao, Yuzong Chen, Feng Xu*, Feng Zhu*. Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study. Phys. Chem. Chem. Phys. 2016, 18(4): 3260-71.