Cisplatin resistance is a major contributor to treatment failure in ovarian cancer (OC). This study investigates the mechanisms of action and therapeutic targets of Stephania tetrandra S. Moorefor cisplatin-resistant OC. OC datasets were obtained fro...
Protein-protein interactions (PPIs) are ubiquitous mediators of cellular functions, and their dysregulation is central to numerous pathological conditions. Traditional drug discovery strategies targeting PPIs directly have faced considerable obstacle...
Highland barley has shown potential in regulating blood glucose and may serve as a natural source of dipeptidyl peptidase-IV (DPP-IV) inhibitors. In this study, machine learning (Gradient Boosting Decision Trees) and virtual screening were employed t...
The vast field of cosmetics is mainly explored through experimental methods, while computational tools find broader application in structuralbiology. The world of formulations remains relatively untouched or nondisclosed due to commercial interests. ...
Molecular dynamics (MD) simulations are fundamental for probing the structural dynamics of biomolecules, yet their efficiency is limited by the high computational cost of exploring long-timescale events. Generative machine learning (ML) models, parti...
Protein science : a publication of the Protein Society
Sep 1, 2025
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 ...
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 ...
Nano-confined binary mixtures are prevalent in the chemical industry, geology, and energy sectors. Investigating their mass transfer behavior can enhance process intensification. This study examines the confined self-diffusion coefficients of binary ...
Journal of chemical information and modeling
Aug 11, 2025
Molecular dynamics (MD) simulations are vital for exploring complex systems in computational physics and chemistry. While machine learning methods dramatically reduce computational costs relative to ab initio methods, their accuracy in long-lasting s...
Journal of agricultural and food chemistry
Aug 6, 2025
Dipeptidyl peptidase-IV (DPP-IV) inhibitors play a critical role in the treatment of diabetes and metabolic diseases. This study combines computational simulations with experimental validation to identify peptides with potential DPP-IV inhibitory act...
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