AIMC Topic: Molecular Docking Simulation

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Computational modeling and experimental validation of the interaction between tumor biomarker mesothelin and an engineered targeting protein with therapeutic activity.

Protein science : a publication of the Protein Society
Mesothelin (MSLN) is a cell surface glycoprotein overexpressed in many solid tumors, which is known to interact with cancer antigen CA125/MUC16, promoting cancer cell adhesion and metastasis. MSLN has been used as a target of multiple antibody-based ...

Impact of environmental pollution on human health: Investigating the role of Polycyclic Aromatic Hydrocarbons in pediatric osteosarcoma.

Ecotoxicology and environmental safety
BACKGROUND: Polycyclic aromatic hydrocarbons (PAHs), widely emitted through industrial processes and vehicular exhaust, are recognized environmental carcinogens. Although PAH exposure has been linked to various malignancies, the specific molecular me...

Identification of inflammation-related biomarkers and therapeutic targets for neurogenic bladder fibrosis via multi-omics analysis.

Computers in biology and medicine
Inflammatory responses play a crucial role in the progression of pediatric neurogenic bladder (NB)-associated fibrosis; however, their specific contributions remain poorly understood. This study aimed to identify inflammation-related biomarkers for d...

De novo design and bioactivity prediction of mitotic kinesin Eg5 inhibitors using MPNN and LSTM-based transfer learning.

Computers in biology and medicine
Breast cancer, the most commonly diagnosed disease worldwide, has been linked to the overexpression of the kinesin Eg5 protein, a spindle motor protein crucial for the assembly and maintenance of the bipolar spindle during mitosis. This makes Eg5 an ...

Supervised machine learning and molecular docking modeling to identify potential Anti-Parkinson's agents.

Journal of molecular graphics & modelling
Parkinson's disease is a neurodegenerative condition that affects the brain's neurons, and causes malfunction of nerve cells and their death. A neurotransmitter called dopamine interacts with the part of the brain in charge of coordination and moveme...

Why Protein Modifications Matter for Digestibility: The Case of Ara h 1 Peanut Allergen and Trypsin Cleavage.

Journal of agricultural and food chemistry
Trypsin is the principal intestinal endopeptidase and proteomics digestion tool, yet the impact of protein modifications (PMs) on digestibility and allergenicity remains underexplored. We employed a proteomic approach to assess trypsin cleavage effic...

Tribulus terrestris L. Extract Alleviates Atherosclerosis by Suppressing TNF-α-Mediated Macrophage Inflammation.

FASEB journal : official publication of the Federation of American Societies for Experimental Biology
Atherosclerosis (AS) is a major contributor to cardiovascular disease. In traditional Chinese medicine, Tribulus terrestris L., or Baijili (BJL), has shown therapeutic effects on inflammation and cardiovascular issues. Our prior research indicated th...

Qsarna: An Online Tool for Smart Chemical Space Navigation in Drug Design.

Journal of chemical information and modeling
Drug discovery is a lengthy and resource-intensive process that requires innovative computational techniques to expedite the transition from laboratory research to life-saving medications. Here, we introduce Qsarna, a comprehensive online platform th...

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results.

Journal of chemical information and modeling
Human inspection of potential drug compounds is crucial in the virtual drug screening pipeline. However, there is a pressing need to accelerate this process, as the number of molecules humans can realistically examine is extremely limited relative to...

Integrative multi-omics analysis reveals BEST1 as a potential tumor-associated gene in gliomas.

Neuroscience
BACKGROUND: The newest glioma classification in WHO 2021 emphasizes the importance of gene mutations in the glioma molecular pathogenesis. Our research aims to look for new glioma-related genes that have the potential to be therapeutic targets.