A5043704406- Computational Drug Discovery Methods
- Lung Cancer Treatments and Mutations
- HER2/EGFR in Cancer Research
- Cancer therapeutics and mechanisms
- Protein Structure and Dynamics
- Drug-Induced Hepatotoxicity and Protection
- Neuroblastoma Research and Treatments
- 14-3-3 protein interactions
- Glycosylation and Glycoproteins Research
- RNA and protein synthesis mechanisms
- Pharmacogenetics and Drug Metabolism
- Aldose Reductase and Taurine
- Angiogenesis and VEGF in Cancer
- Microplastics and Plastic Pollution
- Effects and risks of endocrine disrupting chemicals
- Ubiquitin and proteasome pathways
- Quinazolinone synthesis and applications
- Myeloproliferative Neoplasms: Diagnosis and Treatment
- Synthesis and Reactivity of Heterocycles
- Lung Cancer Research Studies
- Kruppel-like factors research
- Electromagnetic wave absorption materials
- Biochemical and Molecular Research
- Cannabis and Cannabinoid Research
- Inorganic and Organometallic Chemistry
Beijing University of Technology
2022-2024
Anhui Jianzhu University
2023
China International Science and Technology Cooperation
2023
Soochow University
2015-2019
Zhejiang University
2015-2019
The Ohio State University
2019
Hangzhou Academy of Agricultural Sciences
2018
Institute of Molecular Functional Materials
2017
Pharmaceutical Biotechnology (Czechia)
2015
Parabens have been widely used in packaged foods, pharmaceuticals, and personal-care products. Considering their potential hydrolysis, we herein investigated structural features leading to the disruption of human androgen receptor (AR) whether hydrolysis could alleviate such effects using recombinant yeast two-hybrid assay. with an aryloxy side chain as benzyl paraben phenyl strongest antiandrogenic activity. The activity parabens alkyloxyl chains decreases length increases from 1 4, no...
FOXA1, a transcription factor involved in epigenetic reprogramming, is crucial for breast cancer progression. However, the mechanisms by which FOXA1 achieves its oncogenic functions remain elusive. Here, we demonstrate that O-linked β- N -acetylglucosamine modification (O-GlcNAcylation) of promotes metastasis orchestrating numerous regulators. O-GlcNAcylation at Thr 432 , Ser 441 and 443 regulates stability assembly with chromatin. shapes interactome, especially triggering recruitment...
The MIEC-SVM approach, which combines molecular interaction energy components (MIEC) derived from free decomposition and support vector machine (SVM), has been found effective in capturing the energetic patterns of protein-peptide recognition. However, performance this approach identifying small molecule inhibitors drug targets not well assessed validated by experiments. Thereafter, combining different model construction protocols, issues related to developing best models were firstly...
Anaplastic lymphoma kinase (ALK) has gained increased attention as an attractive therapeutic target for the treatment of various cancers, especially non-small-cell lung cancer (NSCLC).
Targeted inhibition of anaplastic lymphoma kinase (ALK) dramatically improved therapeutic outcomes in the treatment ALK-positive cancers, but unfortunately patients invariably progressed due to acquired resistance mutations ALK. Currently available drugs are all type-I inhibitors bound ATP-binding pocket and most likely be resistant harboring genetic surrounding ATP pocket. To overcome drug resistance, we rationally designed a novel kind "bridge" inhibitor, which specially bind into an...
The process of developing new drugs is widely acknowledged as being time-intensive and requiring substantial financial investment. Despite ongoing efforts to reduce time expenses in drug development, ensuring medication safety remains an urgent problem. One the major problems involved development hepatotoxicity, specifically known drug-induced liver injury (DILI). popularity often poses a significant barrier during frequently leads their recall after launch. In silico methods have many...
Protein-DNA interactions are pivotal to various cellular processes. Precise identification of the hotspot residues for protein-DNA holds great significance revealing intricate mechanisms in recognition and providing essential guidance protein engineering. Aiming at interaction hotspots, this work introduces an effective prediction method, ESPDHot based on a stacked ensemble machine learning framework. Here, interface residue whose mutation leads binding free energy change (ΔΔ
Anaplastic lymphoma kinase (ALK) has been regarded as a promising target for the therapy of various cancers.
Due to the high sequence identity of binding pockets cyclin-dependent kinases (CDKs), designing highly selective inhibitors towards a specific CDK member remains big challenge. 4-(thiazol-5-yl)-2-(phenylamino) pyrimidine derivatives are effective CDKs, among which most promising inhibitor 12u demonstrates affinity CDK9 and attenuated other homologous kinases, such as CDK2. In this study, in order rationalize principle preference over CDK2 explore crucial information that may aid design...
Abstract Janus kinase 2 (JAK2) has been regarded as an essential target for the treatment of myeloproliferative neoplasms (MPNs). BBT594 and CHZ868, Type-II inhibitors JAK2, illustrate satisfactory efficacy in preclinical MPNs acute lymphoblastic leukemia (ALL) models. However, L884P mutation JAK2 abrogates suppressive effects CHZ868. In this study, conventional molecular dynamics (MD) simulations, umbrella sampling (US) simulations MM/GBSA free energy calculations were employed to explore...
Angiopoietin (ANG) ligands and their downstream TIE receptors have been validated as the second vascular signaling system involving vessel remodeling maturation. Among them, ANG/TIE-2 pathway is involved in numerous life-threatening diseases has become an attractive potential therapeutic target. Several large-molecule inhibitors targeting axis recently entered clinical phase for therapy of various solid tumors, but selective small-molecule TIE-2 are still quite limited. In present work,...
Abstract The receptor tyrosine kinase Tie-2 is involved in vessel remodeling and maturation, has been regarded as a potential target for the treatment of various solid tumors. absence novel, potent selective inhibitors severely hampers understanding therapeutic Tie-2. In present work, we describe discovery novel type-I by structure-based virtual screening. Preliminary SAR was also performed based on one active compound, several with low micro-molar affinity were discovered. To directly...
As a key regulator for hormone activity, human aldo-keto reductase family 1 member C3 (AKR1C3) plays crucial roles in the occurrence of various hormone-dependent or independent malignancies. It is promising target treating castration-resistant prostate cancer (CRPC). However, development AKR1C3 specific inhibitors remains challenging due to high sequence similarity its isoform AKR1C2. Here, we performed combined silico study illuminate inhibitory preference...
<title>Abstract</title> The process of developing new drugs is widely acknowledged as being time-intensive and requiring substantial financial investment. Despite ongoing efforts to reduce time expenses in drug development, ensuring medication safety remains an urgent problem. One the major problems involved development hepatotoxicity, specifically known drug-induced liver injury (DILI). popularity often poses a significant barrier during frequently leads their recall after launch....
Background: Pancreatic ductal adenocarcinoma (PDAC) is one of the most lethal human cancers and shows insensitivity towards many chemotherapeutic drugs target-based drugs. There an urgently need to identify PDAC disease mechanism detect novelty drug targets. With large availability protein interaction networks microarray data supported, essential genes that have biological significance for potential targets a challenge issue still.Methods: In this study, network PathPPI, DrugBank 374...