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Danfeng Shi

Molecular dynamics simulations and novel drug discovery
2017 · Xuewei Liu, Danfeng Shi, et al. · Expert Opinion on Drug Discovery · 544
Design, synthesis, and biological evaluation of quinazolin-4(3H)-one derivatives co-targeting poly(ADP-ribose) polymerase-1 and bromodomain containing protein 4 for breast cancer therapy
2020 · Xiaosa Chang, Dejuan Sun, et al. · Acta Pharmaceutica Sinica B · 90
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Structure-Guided Design of a Small-Molecule Activator of Sirtuin-3 that Modulates Autophagy in Triple Negative Breast Cancer
2021 · Jin Zhang, Ling Zou, et al. · Journal of Medicinal Chemistry · 65
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship
2019 · Danfeng Shi, Xiaoli An, et al. · Frontiers in Chemistry · 57
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Fluorophore-Dependent Cleavage of Disulfide Bond Leading to a Highly Selective Fluorescent Probe of Thioredoxin
2019 · Huiyi Jia, Guodong Hu, et al. · Analytical Chemistry · 45
Investigate the mechanisms of Chinese medicine Fuzhengkangai towards EGFR mutation-positive lung adenocarcinomas by network pharmacology
2018 · Zhitong Bing, Zhiyuan Cheng, et al. · BMC Complementary and Alternative Medicine · 45
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Xanthatin Promotes Apoptosis via Inhibiting Thioredoxin Reductase and Eliciting Oxidative Stress
2018 · Ruijuan Liu, Danfeng Shi, et al. · Molecular Pharmaceutics · 44
4-Hydroxy Pyridones from Heterologous Expression and Cultivation of the Native Host
2020 · Wei-Yang Zhang, Yue Zhong, et al. · Journal of Natural Products · 39
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
2017 · Danfeng Shi, Qifeng Bai, et al. · Proteins Structure Function and Bioinformatics · 38
Influence of EGCG on α‐synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation
2017 · Xuewei Liu, Shuangyan Zhou, et al. · Chemical Biology & Drug Design · 38
Ligand induced change of β 2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis
2014 · Qifeng Bai, Horacio Pérez-Sánchez, et al. · Physical Chemistry Chemical Physics · 36
Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis
2017 · Yuzhen Niu, Danfeng Shi, et al. · Scientific Reports · 34
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Desmodeleganine, a new alkaloid from the leaves of Desmodium elegans as a potential monoamine oxidase inhibitor
2014 · Kang-Kang Zhi, Zhong-Duo Yang, et al. · Fitoterapia · 34
Synthesis of naphthazarin derivatives and identification of novel thioredoxin reductase inhibitor as potential anticancer agent
2017 · Junmin Zhang, Yaping Liu, et al. · European Journal of Medicinal Chemistry · 31
Alterperylenol as a Novel Thioredoxin Reductase Inhibitor Induces Liver Cancer Cell Apoptosis and Ferroptosis
2022 · Junmin Xi, Li-Li Tian, et al. · Journal of Agricultural and Food Chemistry · 29
Protective V127 prion variant prevents prion disease by interrupting the formation of dimer and fibril from molecular dynamics simulations
2016 · Shuangyan Zhou, Danfeng Shi, et al. · Scientific Reports · 29
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Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations
2015 · Yuzhen Niu, Dabo Pan, et al. · PLoS ONE · 28
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Synthesis and quantitative structure–activity relationship (QSAR) study of C7-oxime ester derivatives of obacunone as insecticidal agents
2015 · Xiang Yu, Danfeng Shi, et al. · RSC Advances · 27
Identification of a new pyruvate kinase M2 isoform ( PKM 2) activator for the treatment of non‐small‐cell lung cancer ( NSCLC )
2018 · Run‐Ze Li, Xing‐Xing Fan, et al. · Chemical Biology & Drug Design · 26
Structural Modification of Aminophenylarsenoxides Generates Candidates for Leukemia Treatment via Thioredoxin Reductase Inhibition
2021 · Zi-Long Song, Junmin Zhang, et al. · Journal of Medicinal Chemistry · 25
Identifying the molecular basis of Jinhong tablets against chronic superficial gastritis via chemical profile identification and symptom-guided network pharmacology analysis
2021 · Danfeng Shi, Lingxian Liu, et al. · Journal of Pharmaceutical Analysis · 24
Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations
2014 · Qifeng Bai, Danfeng Shi, et al. · Molecular BioSystems · 24
Understanding the structural and energetic basis of PD-1 and monoclonal antibodies bound to PD-L1: A molecular modeling perspective
2017 · Danfeng Shi, Shuangyan Zhou, et al. · Biochimica et Biophysica Acta (BBA) - General Subjects · 22
Virtual screening-guided discovery of thioredoxin reductase inhibitors
2019 · Ruijuan Liu, Danfeng Shi, et al. · Toxicology and Applied Pharmacology · 19
Computational study on the selective inhibition mechanism of MS402 to the first and second bromodomains of BRD4
2018 · Qianqian Wang, Ying Li, et al. · Proteins Structure Function and Bioinformatics · 18
Works count: 58
Citation count: 1,649
H-index: 22
I10-index: 36
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