Xiao-Jun Yao (Xiaojun Yao)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 57

Top Topics

Oxidative Stress

Molecular Dynamics

Top Venues

ACS chemical neuroscience

Journal of medicinal chemistry

Chemical biology & drug design

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Haiting Duan, Jingyu Zhang, Renzhao Gui, Yang Lu, Ao Pang, Beijing Chen, Liteng Shen, Hengyuan Yu, Jia Li, Tengfei Xu, Yu-Wei Wang, Xiao-Jun Yao, Bo Zhang, Nengming Lin, Xiao-Wu Dong, Yubo Zhou, Yong-Zhou Hu
Discovery of a Highly Potent and Selective BRD9 PROTAC Degrader Based on E3 Binder Investigation for the Treatment of Hematological Tumors. Journal of medicinal chemistry 67 (13) (2024)
Haiting Duan, Jingyu Zhang, Renzhao Gui, Yang Lu, Ao Pang, Beijing Chen, Liteng Shen, Hengyuan Yu, Jia Li, Tengfei Xu, Yu-Wei Wang, Xiao-Jun Yao, Bo Zhang, Nengming Lin, Xiao-Wu Dong, Yubo Zhou, Yong-Zhou Hu
Discovery of a Highly Potent and Selective BRD9 PROTAC Degrader Based on E3 Binder Investigation for the Treatment of Hematological Tumors. Journal of medicinal chemistry 67 (13) (2024)
Shuoyan Tan, Xiaoqing Gong, Huanxiang Liu, Xiao-Jun Yao
Identification of novel LRRK2 inhibitors by structure-based virtual screening and alchemical free energy calculation. Physical chemistry chemical physics : PCCP 26 (29) (2024)
Shu Li, Shibo Song, Xiaojing Liu, Xingjiao Zhang, Xueya Liang, Xin Chang, Daijun Zhou, Jianting Han, Yaoyan Nie, Chen Guo, Xiao-Jun Yao, Min Chang, Yali Peng
Development of a Decafluorobiphenyl Cyclized Peptide Targeting the NEMO-IKKα/β Interaction that Enhances Cell Penetration and Attenuates Lipopolysaccharide-Induced Acute Lung Injury. Bioconjugate chemistry 35 (5) (2024)
Haiting Duan, Jingyu Zhang, Renzhao Gui, Yang Lu, Ao Pang, Beijing Chen, Liteng Shen, Hengyuan Yu, Jia Li, Tengfei Xu, Yu-Wei Wang, Xiao-Jun Yao, Bo Zhang, Nengming Lin, Xiao-Wu Dong, Yubo Zhou, Yong-Zhou Hu
Discovery of a Highly Potent and Selective BRD9 PROTAC Degrader Based on E3 Binder Investigation for the Treatment of Hematological Tumors. Journal of medicinal chemistry (2024)
Shu Li, Shibo Song, Xiaojing Liu, Xingjiao Zhang, Xueya Liang, Xin Chang, Daijun Zhou, Jianting Han, Yaoyan Nie, Chen Guo, Xiao-Jun Yao, Min Chang, Yali Peng
Development of a Decafluorobiphenyl Cyclized Peptide Targeting the NEMO-IKKα/β Interaction that Enhances Cell Penetration and Attenuates Lipopolysaccharide-Induced Acute Lung Injury. Bioconjugate chemistry (2024)
Shu Li, Shibo Song, Xiaojing Liu, Xingjiao Zhang, Xueya Liang, Xin Chang, Daijun Zhou, Jianting Han, Yaoyan Nie, Chen Guo, Xiao-Jun Yao, Min Chang, Yali Peng
Development of a Decafluorobiphenyl Cyclized Peptide Targeting the NEMO-IKKα/β Interaction that Enhances Cell Penetration and Attenuates Lipopolysaccharide-Induced Acute Lung Injury. Bioconjugate chemistry 35 (5) (2024)
Shuoyan Tan, Xiaoqing Gong, Huanxiang Liu, Xiao-Jun Yao
Identification of novel LRRK2 inhibitors by structure-based virtual screening and alchemical free energy calculation. Physical chemistry chemical physics : PCCP (2024)
Shuoyan Tan, Ruiqiang Lu, Dahong Yao, Jun Wang, Peng Gao, Guotong Xie, Huanxiang Liu, Xiao-Jun Yao
Identification of LRRK2 Inhibitors through Computational Drug Repurposing. ACS chemical neuroscience 14 (3) (2023)
Shuoyan Tan, Ruiqiang Lu, Dahong Yao, Jun Wang, Peng Gao, Guotong Xie, Huanxiang Liu, Xiao-Jun Yao
Identification of LRRK2 Inhibitors through Computational Drug Repurposing. ACS chemical neuroscience 14 (3) (2023)
Haiyang Zhong, Xinyue Wang, Shicheng Chen, Zhe Wang, Huating Wang, Lei Xu, Ting-Jun Hou, Xiao-Jun Yao, Dan Li, Peichen Pan
Discovery of Novel Inhibitors of BRD4 for Treating Prostate Cancer: A Comprehensive Case Study for Considering Water Networks in Virtual Screening and Drug Design. Journal of medicinal chemistry 67 (1) (2023)
Haiyang Zhong, Xinyue Wang, Shicheng Chen, Zhe Wang, Huating Wang, Lei Xu, Ting-Jun Hou, Xiao-Jun Yao, Dan Li, Peichen Pan
Discovery of Novel Inhibitors of BRD4 for Treating Prostate Cancer: A Comprehensive Case Study for Considering Water Networks in Virtual Screening and Drug Design. Journal of medicinal chemistry (2023)
Shuoyan Tan, Ruiqiang Lu, Dahong Yao, Jun Wang, Peng Gao, Guotong Xie, Huanxiang Liu, Xiao-Jun Yao
Identification of LRRK2 Inhibitors through Computational Drug Repurposing. ACS chemical neuroscience (2023)
Shuoyan Tan, Ruiqiang Lu, Dahong Yao, Jun Wang, Peng Gao, Guotong Xie, Huanxiang Liu, Xiao-Jun Yao
Identification of LRRK2 Inhibitors through Computational Drug Repurposing. ACS chemical neuroscience 14 (3) (2023)
Haiyang Zhong, Xinyue Wang, Shicheng Chen, Zhe Wang, Huating Wang, Lei Xu, Ting-Jun Hou, Xiao-Jun Yao, Dan Li, Peichen Pan
Discovery of Novel Inhibitors of BRD4 for Treating Prostate Cancer: A Comprehensive Case Study for Considering Water Networks in Virtual Screening and Drug Design. Journal of medicinal chemistry 67 (1) (2023)
Zhe Wang, Haiyang Zhong, Jintu Zhang, Peichen Pan, Dong Wang, Huan-Xiang Liu, Xiao-Jun Yao, Ting-Jun Hou, Yu Kang
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets. Journal of chemical information and modeling (2023)
Xiaorui Wang, Chang-Yu Hsieh, Xiaodan Yin, Jike Wang, Yuquan Li, Yafeng Deng, Dejun Jiang, Zhenxing Wu, Hongyan Du, Hongming Chen, Yun Li, Huanxiang Liu, Yuwei Wang, Pei Luo, Tingjun Hou, Xiao-Jun Yao
Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center. Research (Washington, D.C.) 6 (2023)
Jieyu Jin, Dong Wang, Guqin Shi, Jingxiao Bao, Jike Wang, Haotian Zhang, Peichen Pan, Dan Li, Xiao-Jun Yao, Huan-Xiang Liu, Ting-Jun Hou, Yu Kang
FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization. Journal of medicinal chemistry (2023)
Shuoyan Tan, Jun Wang, Peng Gao, Guotong Xie, Qianqian Zhang, Huan-Xiang Liu, Xiao-Jun Yao
Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation. ACS chemical neuroscience (2023)
Haiyang Zhong, Xinyue Wang, Shicheng Chen, Zhe Wang, Huating Wang, Lei Xu, Ting-Jun Hou, Xiao-Jun Yao, Dan Li, Peichen Pan
Discovery of Novel Inhibitors of BRD4 for Treating Prostate Cancer: A Comprehensive Case Study for Considering Water Networks in Virtual Screening and Drug Design. Journal of medicinal chemistry 67 (1) (2023)
Junmin Xi, Li-Li Tian, Jiahui Xi, Desire Girimpuhwe, Chongfei Huang, Ruixia Ma, Xiao-Jun Yao, Danfeng Shi, Zhongtian Bai, Quan-Xiang Wu, Jian-Guo Fang
Alterperylenol as a Novel Thioredoxin Reductase Inhibitor Induces Liver Cancer Cell Apoptosis and Ferroptosis. Journal of agricultural and food chemistry (2022)
Yuwei Yang, Zhenxing Wu, Xiao-Jun Yao, Yu Kang, Ting-Jun Hou, Chang-Yu Hsieh, Huan-Xiang Liu
Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation. Journal of chemical information and modeling 62 (13) (2022)
Shuoyan Tan, Qianqian Zhang, Jun Wang, Peng Gao, Guotong Xie, Huan-Xiang Liu, Xiao-Jun Yao
Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling. ACS chemical neuroscience 13 (5) (2022)
Nengze Wang, Yunpeng Zhang, Junyu Yuan, Lei Hu, Mengxuan Sun, Zhijie Li, Xiao-Jun Yao, Xiaolong Weng, Chunyang Jia
A Synergistic Strategy of Organic Molecules Introduced a High Zn 2+ Flux Solid Electrolyte Interphase for Stable Aqueous Zinc-Ion Batteries. ACS applied materials & interfaces 14 (42) (2022)
Ting Li, Da-Bo Pan, Qian-Qian Pang, Mi Zhou, Xiao-Jun Yao, Xin-Sheng Yao, Hai-Bo Li, Yang Yu
Diarylheptanoid analogues from the rhizomes of Zingiber officinale and their anti-tumour activity. RSC advances 11 (47) (2021)
Lijuan Yang, Guanghui Yang, Xiaolong Chen, Qiong Yang, Xiao-Jun Yao, Zhitong Bing, Yuzhen Niu, Liang Huang, Lei Yang
Deep Scoring Neural Network Replacing the Scoring Function Components to Improve the Performance of Structure-Based Molecular Docking. ACS chemical neuroscience 12 (12) (2021)
Hongli Liu, Qin Li, Chunmei Xiong, Haiyang Zhong, Qianqian Zhang, Huan-Xiang Liu, Xiao-Jun Yao
Uncovering the Effect of pS202/pT205/pS208 Triple Phosphorylations on the Conformational Features of the Key Fragment G192-T212 of Tau Protein. ACS chemical neuroscience 12 (6) (2021)
Zi-Long Song, Junmin Zhang, Qianhe Xu, Danfeng Shi, Xiao-Jun Yao, Jian-Guo Fang
Structural Modification of Aminophenylarsenoxides Generates Candidates for Leukemia Treatment via Thioredoxin Reductase Inhibition. Journal of medicinal chemistry 64 (21) (2021)
Shuoyan Tan, Xiaoqing Gong, Huan-Xiang Liu, Xiao-Jun Yao
Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting LRRK2 Kinase Domain. ACS chemical neuroscience 12 (17) (2021)
Hongli Liu, Haiyang Zhong, Huanxiang Liu, Xiao-Jun Yao
Molecular dynamics simulations reveal the disruption mechanism of a 2,4-thiazolidinedione derivative C30 against tau hexapeptide (PHF6) oligomer. Proteins (2021)
Zhongquan Wan, Jinyu Yang, Jianxing Xia, Hongyu Shu, Xiao-Jun Yao, Junsheng Luo, Chunyang Jia
A new strategy for constructing a dispiro-based dopant-free hole-transporting material: spatial configuration of spiro-bifluorene changes from a perpendicular to parallel arrangement. Chemical science 12 (24) (2021)
Gao Tu, Tingting Fu, Fengyuan Yang, Jingyi Yang, Zhao Zhang, Xiao-Jun Yao, Wei Wei Xue, Jian Zhang
Understanding the Polypharmacological Profiles of Triple Reuptake Inhibitors by Molecular Simulation. ACS chemical neuroscience 12 (11) (2021)
Zerong Xu, Hongli Liu, Shuo Wang, Qianqian Zhang, Xiao-Jun Yao, Shuangyan Zhou, Huan-Xiang Liu
Unraveling the Molecular Mechanism of Prion H2 C-Terminus Misfolding by Metadynamics Simulations. ACS chemical neuroscience 11 (5) (2020)
Pengyi Zhang, Lipei Jia, Yafei Tian, Lili Xi, Ruizhi Duan, Ximing Chen, Jianxi Xiao, Xiao-Jun Yao, Jingfeng Lan, Shuyan Li
Discovery of potential Toxoplasma gondii CDPK1 inhibitors with new scaffolds based on the combination of QSAR and scaffold-hopping method with in vitro validation. Chemical biology & drug design 95 (5) (2020)
Xiaoli An, Qifeng Bai, Zhitong Bing, Hongli Liu, Qianqian Zhang, Huan-Xiang Liu, Xiao-Jun Yao
Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations. ACS chemical neuroscience 11 (4) (2020)
Shuangyan Zhou, Yongchang Zhu, Xiao-Jun Yao, Huan-Xiang Liu
Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations. Journal of chemical information and modeling 59 (5) (2019)
Yan Zhang, Jingjing Guo, Lulu Ning, Jiaqi Tian, Xiao-Jun Yao, Huanxiang Liu
The molecular mechanism of pH-regulating C3d-CR2 interactions: Insights from molecular dynamics simulation. Chemical biology & drug design 93 (4) (2019)
Huiyi Jia, Guodong Hu, Danfeng Shi, Lu Gan, Hong Zhang, Xiao-Jun Yao, Jian-Guo Fang
Fluorophore-Dependent Cleavage of Disulfide Bond Leading to a Highly Selective Fluorescent Probe of Thioredoxin. Analytical chemistry 91 (13) (2019)
Hongli Liu, Xuewei Liu, Shuangyan Zhou, Xiaoli An, Huan-Xiang Liu, Xiao-Jun Yao
Disclosing the Template-Induced Misfolding Mechanism of Tau Protein by Studying the Dissociation of the Boundary Chain from the Formed Tau Fibril Based on a Steered Molecular Dynamics Simulation. ACS chemical neuroscience 10 (3) (2019)
Hongli Liu, Haiyang Zhong, Xuewei Liu, Shuangyan Zhou, Shuoyan Tan, Huan-Xiang Liu, Xiao-Jun Yao
Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation. ACS chemical neuroscience 10 (12) (2019)
Shuangyan Zhou, Danfeng Shi, Xuewei Liu, Xiao-Jun Yao, Lin-Tai Da, Huan-Xiang Liu
pH-Induced Misfolding Mechanism of Prion Protein: Insights from Microsecond-Accelerated Molecular Dynamics Simulations. ACS chemical neuroscience 10 (6) (2019)
Yuzhen Niu, Yan Zhang, Xiao-Jun Yao
Resistance mechanism of the oncogenic β3-αC deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculations. Chemical biology & drug design 93 (2) (2018)
Qifeng Bai, Horacio Pérez-Sánchez, Zhuoyu Shi, Lanlan Li, Danfeng Shi, Huanxiang Liu, Xiao-Jun Yao
Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations. Chemical biology & drug design 92 (1) (2018)
Yan Zhang, Jingjing Guo, Le Huang, Jiaqi Tian, Xiao-Jun Yao, Huanxiang Liu
The molecular mechanism of two coreceptor binding site antibodies X5 and 17b neutralizing HIV-1: Insights from molecular dynamics simulation. Chemical biology & drug design 92 (1) (2018)
Xiaoli An, Qifeng Bai, Zhitong Bing, Shuangyan Zhou, Danfeng Shi, Huan-Xiang Liu, Xiao-Jun Yao
How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the κ-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation. ACS chemical neuroscience 10 (3) (2018)
Zhe Wang, Yu Kang, Dan Li, Huiyong Sun, Xiaowu Dong, Xiao-Jun Yao, Lei Xu, Shan Chang, Youyong Li, Ting-Jun Hou
Benchmark Study Based on 2P2IDB to Gain Insights into the Discovery of Small-Molecule PPI Inhibitors. The journal of physical chemistry. B 122 (9) (2018)
Wei Wei Xue, Fengyuan Yang, Panpan Wang, Guoxun Zheng, Yuzong Chen, Xiao-Jun Yao, Jian Zhang
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 chemical neuroscience 9 (5) (2018)
Ruijuan Liu, Danfeng Shi, Junmin Zhang, Xinming Li, Xiao Han, Xiao-Jun Yao, Jian-Guo Fang
Xanthatin Promotes Apoptosis via Inhibiting Thioredoxin Reductase and Eliciting Oxidative Stress. Molecular pharmaceutics 15 (8) (2018)
Xiaoli An, Shaoyong Lu, Kun Song, Qiancheng Shen, Meilan Huang, Xiao-Jun Yao, Huan-Xiang Liu, Jian Zhang
Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs? Journal of chemical information and modeling 59 (1) (2018)
Tingting Fu, Guoxun Zheng, Gao Tu, Fengyuan Yang, Yu Zong Chen, Xiao-Jun Yao, Xiaofeng Li, Wei Wei Xue, Jian Zhang
Exploring the Binding Mechanism of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators in Clinical Trials by Molecular Dynamics Simulations. ACS chemical neuroscience 9 (6) (2018)
Wen-Jun Wei, Qiu-Yan Song, Zai-Qin Zheng, Xiao-Jun Yao, Ya Li, Kun Gao
Phytotoxic ent-Isopimarane-Type Diterpenoids from Euphorbia hylonoma. Journal of natural products 81 (11) (2018)
Da-Peng Qin, Da-Bo Pan, Wei Xiao, Hai-Bo Li, Biao Yang, Xiao-Jun Yao, Yi Dai, Yang Yu, Xin-Sheng Yao
Dimeric Cadinane Sesquiterpenoid Derivatives from Artemisia annua. Organic letters 20 (2) (2018)
Xuewei Liu, Shuangyan Zhou, Danfeng Shi, Qifeng Bai, Huanxiang Liu, Xiao-Jun Yao
Influence of EGCG on α-synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation. Chemical biology & drug design 91 (1) (2017)
Yan Zhang, Yuzhen Niu, Jiaqi Tian, Xuewei Liu, Xiao-Jun Yao, Huanxiang Liu
The glycan-mediated mechanism on the interactions of gp120 with CD4 and antibody: Insights from molecular dynamics simulation. Chemical biology & drug design 90 (6) (2017)
Lanlan Li, Yongchang Zhu, Shuangyan Zhou, Xiaoli An, Yan Zhang, Qifeng Bai, Yong-Xing He, Huan-Xiang Liu, Xiao-Jun Yao
Experimental and Theoretical Insights into the Inhibition Mechanism of Prion Fibrillation by Resveratrol and its Derivatives. ACS chemical neuroscience 8 (12) (2017)
Shuangyan Zhou, Qianqian Wang, Mengdan Ren, Ai Zhang, Huanxiang Liu, Xiao-Jun Yao
Molecular dynamics simulation on the inhibition mechanism of peptide-based inhibitor of islet amyloid polypeptide (IAPP) to islet amyloid polypeptide (IAPP22-28 ) oligomers. Chemical biology & drug design 90 (1) (2017)
Danfeng Shi, Qifeng Bai, Shuangyan Zhou, Xuewei Liu, Huanxiang Liu, Xiao-Jun Yao
Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity. Proteins 86 (1) (2017)