孙国辉

2026

多功能壳聚糖纳米载体负载卡莫司汀的作用机制研究

《化学试剂》

2026

叶酸修饰的hBN(Ni)NS靶向递送卡莫司汀的DFT研究

《化学试剂》

DOI

2026

醌氧化还原酶1催化三甲基锁醌丙酸还原机制的理论研究

《化学试剂》

2026

Computational Identification of Potential RSV L-RdRp Inhibitors with Predicted Superior Activity and Safety Profiles over Remdesivir Using QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations

Pharmaceuticals

DOI

2026

Machine learning-guided Nano-QSAR modeling predicts HepaRG cell membrane toxicity of engineered nanoparticles with mechanistic insights

Cell Biology and Toxicology

DOI

2026

Pristine and metal-doped boron nitride nanosheets as potential nanocarrier drug delivery platform for carmustine: A DFT study

Surfaces and Interfaces

DOI

2026

Environment and human-health related rodent acute oral toxicity assessment of aniline compounds and their derivatives using QSTR and q-RASTR-based new approach methodologies

Journal of Hazardous Materials

DOI

2026

From structural features to mouse acute intraperitoneal toxicity prediction: a triple computational toxicology approach for safety assessment of flavonoids

Molecular Diversity

DOI

2026

Life Cycle Thinking in Early Drug Discovery: Reducing Environmental Impact and Animal Testing via Interpretable Machine Learning- and Chemometrics-Based Oral Acute Toxicity Screening

ACS Sustainable Chemistry & Engineering

DOI

2026

PPAOT predictor: ARKA-RASTR strategy-driven rodent acute oral toxicity prediction for pyrazole and pyrrolidine scaffolds-based chemicals with intelligent mechanistic interpretation

Archives of Toxicology

DOI

2025

氮化硼纳米材料用于药物递送的研究进展

《化学试剂》

DOI

2025

Discovery of potential RSV fusion protein inhibitors from benzimidazole derivatives using QSAR, molecular docking, and ADMET evaluation methods

Molecular Diversity

DOI

2025

Shared and divergent neurotoxic mechanisms of Bisphenol A and Di(2-ethylhexyl) phthalate with implication for Alzheimer's disease: Insights from network toxicology and in vitro validation

Toxicology and Applied Pharmacology

DOI

2025

Assessment of the rat acute oral toxicity of quinoline-based pharmaceutical scaffold molecules using QSTR, q-RASTR and machine learning methods

Molecular Diversity

DOI

2025

Reduction mechanism of XOR-mediated nitroaromatics hypoxia targeted AGT inhibitors: Molecular docking, MD simulation and ONIOM (QM/MM) investigation

International Journal of Biological Macromolecules

DOI

2025

Natural small molecule thymoquinone increases the chemosensitivity of glioblastoma to temozolomide through inhibiting Wnt/β-catenin signaling pathway to downregulate MGMT expression: In vitro and in vivo validation

Biochemical Pharmacology

DOI

2025

Discovery of a novel Wnt inhibitor DK419: Reversing temozolomide resistance in glioblastoma by switching off Wnt/β-catenin signaling pathway to inhibit MGMT expression

European Journal of Medicinal Chemistry

DOI

2024

The oral acute toxicity of per- and polyfluoroalkyl compounds (PFASs) to Rat and Mouse: A mechanistic interpretation and prioritization analysis of untested PFASs by QSAR, q-RASAR and interspecies modelling methods

Journal of Hazardous Materials

DOI

2024

Identification of potential natural product derivatives as CK2 inhibitors based on GA-MLR QSAR modeling, synthesis and biological evaluation

Medicinal Chemistry Research

DOI

2024

First report on the QSAR modelling and multistep virtual screening of the inhibitors of nonstructural protein Nsp14 of SARS-CoV-2: Reducing unnecessary chemical synthesis and experimental tests

Arabian Journal of Chemistry

DOI

2024

High-throughput prediction of oral acute toxicity in Rat and Mouse of over 100,000 polychlorinated persistent organic pollutants (PC-POPs) by interpretable data fusion-driven machine learning global models

Journal of Hazardous Materials

DOI

2024

Novel strategies to overcome chemoresistance in human glioblastoma

Biochemical Pharmacology

DOI

2024

Lonidamine Increases the Cytotoxic Effect of 1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-chloroethyl)-3-nitrosourea via Energy Inhibition, Disrupting Redox Homeostasis, and Downregulating MGMT Expression in Human Lung Cancer Cell Line

ACS Omega

DOI

2024

A Tween-80 modified hypoxia/esterase dual stimulus-activated nanomicelle as a delivery platform for carmustine - Design, synthesis, and biological evaluation

International Journal of Biological Macromolecules

DOI

2024

From molecular descriptors to the developmental toxicity prediction of pesticides/veterinary drugs/bio-pesticides against zebrafish embryo: Dual computational toxicological approaches for prioritization

Journal of Hazardous Materials

DOI

2024

Energy Blocker Lonidamine Reverses Nimustine Resistance in Human Glioblastoma Cells through Energy Blockade, Redox Homeostasis Disruption, and O 6 -Methylguanine-DNA Methyltransferase Downregulation: In Vitro and In Vivo Validation

ACS Pharmacology & Translational Science

DOI

2024

The rat acute oral toxicity of trifluoromethyl compounds (TFMs): a computational toxicology study combining the 2D-QSTR, read-across and consensus modeling methods

Archives of Toxicology

DOI

2024

Mechanism of AGT-Mediated Repair of dG-dC Cross-Links in the Drug Resistance to Chloroethylnitrosoureas: Molecular Docking, MD Simulation, and ONIOM (QM/MM) Investigation

Journal of Chemical Information and Modeling

DOI

2024

Editorial: New progress in cancer biomarkers and therapy

Frontiers in Molecular Biosciences

DOI

2024

Prioritization of the ecotoxicological hazard of PAHs towards aquatic species spanning three trophic levels using 2D-QSTR, read-across and machine learning-driven modelling approaches

Journal of Hazardous Materials

DOI

2024

Recent advances in chemometric modelling of inhibitors against SARS-CoV-2

Heliyon

DOI

2023

蛋白激酶CK2天然产物类抑制剂的定量构效关系研究

《北京生物医学工程》

2023

QSAR and Chemical Read-Across Analysis of 370 Potential MGMT Inactivators to Identify the Structural Features Influencing Inactivation Potency

Pharmaceutics

DOI

2023

Ecotoxicological QSAR study of fused/non-fused polycyclic aromatic hydrocarbons (FNFPAHs): Assessment and priority ranking of the acute toxicity to Pimephales promelas by QSAR and consensus modeling methods

The Science of The Total Environment

DOI

2023

Ecotoxicological QSAR modelling of the acute toxicity of fused and non-fused polycyclic aromatic hydrocarbons (FNFPAHs) against two aquatic organisms: Consensus modelling and comparison with ECOSAR

Aquatic Toxicology

DOI

2023

Ecotoxicological risk assessment of pesticides against different aquatic and terrestrial species: using mechanistic QSTR and iQSTTR modelling approaches to fill the toxicity data gap

Green Chemistry

DOI

2023

Molecular Toxicology and Cancer Prevention

Molecules

DOI

2023

Development and in vitro evaluation of carmustine delivery platform: A hypoxia-sensitive anti-drug resistant nanomicelle with BBB penetrating ability

Biomedicine & Pharmacotherapy

DOI

2023

A multi-functional hypoxia/esterase dual stimulus responsive and hyaluronic acid-based nanomicelle for targeting delivery of chloroethylnitrosouea

Journal of Nanobiotechnology

DOI

2023

Modulating MGMT expression through interfering with cell signaling pathways

Biochemical Pharmacology

DOI

2023

Hypoxia and CD44 receptors dual-targeted nano-micelles with AGT-inhibitory activity for the targeting delivery of carmustine

International Journal of Biological Macromolecules

DOI

2023

The dual role of DNA repair protein MGMT in cancer prevention and treatment

DNA repair

DOI

2022

稠环与非稠环芳烃对大鼠致癌性的定量构效关系研究

《化学试剂》

2022

Systematic QSAR and iQCCR modelling of fused/non-fused aromatic hydrocarbons (FNFAHs) carcinogenicity to rodents: reducing unnecessary chemical synthesis and animal testing

Green Chemistry

DOI

2022

Environmental toxicity risk evaluation of nitroaromatic compounds: Machine learning driven binary/multiple classification and design of safe alternatives

Food and Chemical Toxicology

DOI

2022

2-Deoxy-D-glucose increases the sensitivity of glioblastoma cells to BCNU through the regulation of glycolysis, ROS and ERS pathways: In vitro and in vivo validation

Biochemical Pharmacology

DOI

2022

Identification of Pharmacophoric Fragments of DYRK1A Inhibitors Using Machine Learning Classification Models

Molecules

DOI

2021

QSAR建模及其在抗病毒药物设计与筛选中的研究进展

《化学试剂》

DOI

2021

壳聚糖-透明质酸支架用于低氧靶向性抗癌药物筛选的研究

《化学试剂》

DOI

2021

肿瘤靶向性多功能亚硝基脲的合成及抗肿瘤活性评价

《化学试剂》

DOI

2021

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

International Journal of Molecular Sciences

DOI

2021

Machine Learning Models for the Classification of CK2 Natural Products Inhibitors with Molecular Fingerprint Descriptors

Processes

DOI

2021

Development and biological evaluation of AzoBGNU: A novel hypoxia-activated DNA crosslinking prodrug with AGT-inhibitory activity

Biomedicine & Pharmacotherapy

DOI

2020

基于三维细胞模型的氯乙基亚硝基脲耐药性研究

《化学试剂》

DOI

2020

The Potential of Lonidamine in Combination with Chemotherapy and Physical Therapy in Cancer Treatment

Cancers

DOI

2020

Chemopreventive Role of Apigenin against the Synergistic Carcinogenesis of Human Papillomavirus and 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

Biomedicines

DOI

2020

In vivo toxicity of nitroaromatic compounds to rats: QSTR modelling and interspecies toxicity relationship with mouse

Journal of Hazardous Materials

DOI

2020

3-Bromopyruvate regulates the status of glycolysis and BCNU sensitivity in human hepatocellular carcinoma cells

Biochemical Pharmacology

DOI

2020

Glycolytic inhibition by 3-bromopyruvate increases the cytotoxic effects of chloroethylnitrosoureas to human glioma cells and the DNA interstrand cross-links formation

Toxicology

DOI

2020

Identification and Biological Evaluation of CK2 Allosteric Fragments through Structure-Based Virtual Screening

Molecules

DOI

2020

Phoenixin-20 suppresses lipopolysaccharide-induced inflammation in dental pulp cells.

Chemico-Biological Interactions

DOI

2019

Prediction on the mutagenicity of nitroaromatic compounds using quantum chemistry descriptors based QSAR and machine learning derived classification methods

Ecotoxicology and Environmental Safety

DOI

2019

Synergistic Effect between Human Papillomavirus 18 and 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone on Malignant Transformation of Immortalized SHEE Cells

Chemical Research in Toxicology

DOI

2019

Reductive Activity and Mechanism of Hypoxia- Targeted AGT Inhibitors: An Experimental and Theoretical Investigation

International Journal of Molecular Sciences

DOI

2019

Tumor Energy Metabolism and Potential of 3-Bromopyruvate as an Inhibitor of Aerobic Glycolysis: Implications in Tumor Treatment

Cancers

DOI

2019

Metabolic Activation and Carcinogenesis of Tobacco-Specific Nitrosamine N’-Nitrosonornicotine (NNN): A Density Function Theory and Molecular Docking Study

International Journal of Environmental Research and Public Health

DOI

2018

In Silico Prediction of O6-Methylguanine-DNA Methyltransferase Inhibitory Potency of Base Analogs with QSAR and Machine Learning Methods

Molecules

DOI

2018

QSAR and Classification Study on Prediction of Acute Oral Toxicity of N-Nitroso Compounds

International Journal of Molecular Sciences

DOI

2018

NBGNU: a hypoxia-activated Tripartite combi-nitrosourea Prodrug Overcoming AGT-mediated Chemoresistance

Future Medicinal Chemistry

DOI

2018

The Specific Role of O 6 -Methylguanine-DNA Methyltransferase Inhibitors in Cancer Chemotherapy

Future Medicinal Chemistry

DOI

2018

Insights into the Impact of Linker Flexibility and Fragment Ionization on the Design of CK2 Allosteric Inhibitors: Comparative Molecular Dynamics Simulation Studies

International Journal of Molecular Sciences

DOI

2018

Protective effects of SIRT6 against lipopolysaccharide (LPS) are mediated by deacetylation of Ku70

Molecular Immunology

DOI

2017

茯苓多糖PCP-Ⅰ和PCP-Ⅱ作为疫苗佐剂的免疫原性

《中国药理学与毒理学杂志》

2017

The Potential of Combi-Molecules with DNA-Damaging Function as Anticancer Agents

Future Medicinal Chemistry

DOI

2017

Synthesis and Antitumor Activity Evaluation of a Novel Combi-nitrosourea Prodrug: BGCNU

ACS Medicinal Chemistry Letters

DOI

2016

Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking

Molecules

DOI

2016

Measurement of O 6 -alkylguanine-DNA alkyltransferase activity in tumour cells using stable isotope dilution HPLC-ESIMS/MS

Journal of Chromatography B

DOI

2016

Synthesis and antitumor activity evaluation of a novel combi-nitrosourea prodrug: Designed to release a DNA cross-linking agent and an inhibitor of O6-alkylguanine-DNA alkyltransferase

Bioorganic & Medicinal Chemistry

DOI

2015

Influence of the Expression Level of O6-Alkylguanine-DNA Alkyltransferase on the Formation of DNA Interstrand Crosslinks Induced by Chloroethylnitrosoureas in Cells: A Quantitation Using High-Performance Liquid Chromatography-Mass Spectrometry

PLoS ONE

DOI

2014

经皮给药载体载MD-CPT透明质酸纳米乳的细胞吞噬与体内药代动力学研究

《生物化学与生物物理进展》

2014

Investigations on the Effect of O6-Benzylguanine on the Formation of dG-dC Interstrand Cross-Links Induced by Chloroethylnitrosoureas in Human Glioma Cells Using Stable Isotope Dilution High-Performance Liquid Chromatography Electrospray Ionization Tandem Mass Spectrometry

Chemical Research in Toxicology

DOI

2021

QSAR modeling of rodent carcinogenicity of polycyclic aromatic hydrocarbons: species,sex and interspecies relationship

《第九届亚洲毒理学大会暨中国毒理学会第八次中青年科技论坛论文集》

DOI

2021

Chemometric QSAR modeling of acute oral toxicity of polycyclic aromatic hydrocarbons(PAHs) to Rat Using Simple 2D descriptors and interspecies toxicity modeling with mouse

《第九届亚洲毒理学大会暨中国毒理学会第八次中青年科技论坛论文集》

DOI

2019

用于递送亚硝基脲的低氧响应型纳米载体的构建及抗肿瘤活性研究

《第十一届全国化学生物学学术会议》

DOI

2014

N'-亚硝基去甲烟碱代谢活化及致癌机理的理论研究

《中国化学会第十二届全国量子化学会议论文摘要集》

2026

Computational modeling of acute toxicity of pharmaceuticals and related chemicals

Elsevier eBooks

DOI