Lactate dehydrogenase A (LDHA) is a promising target for cancer therapy due to its crucial role in aerobic glycolysis. Despite extensive efforts, the structural diversity of LDHA inhibitors remains limited. Here, we utilized machine learning techniqu...
Journal of computer-aided molecular design
Jul 8, 2025
Mutations in isocitrate dehydrogenase 1 (IDH1) have been widely observed in various tumors, such as gliomas and acute myeloid leukemia, and therefore has become one of the current research focal points. Therefore, it is crucial to find inhibitors tha...
Enzyme inhibition plays a crucial role in drug discovery by governing interactions between molecules and distinct enzymatic sites, facilitating the identification of early drug candidates. However, most nanozymes have been limited to single active si...
Sphingosine kinase 1 (SphK1) plays a pivotal role in cancer progression, metastasis, and chemotherapy resistance, making it a key target for therapeutic interventions in cancer, cardiovascular diseases, and inflammation. Machine learning models, incl...
Cancer remains a leading global cause of death, primarily driven by the uncontrolled proliferation of abnormal cells. Malignant tumors, such as carcinomas, originate from unchecked epithelial cell growth and produce growth factors like FGF and VEGF, ...
Dihydroorotate dehydrogenase (DHODH) is a key enzyme in pyrimidine biosynthesis, making it an attractive drug target for cancer, autoimmune diseases, and infections. Traditional DHODH inhibitor discovery is slow and costly. Our study integrated machi...
Journal of chemical information and modeling
Mar 24, 2025
Bioactive peptides from food sources offer a safe and biocompatible approach to enzyme inhibition, with potential applications in managing metabolic disorders such as hyperuricemia and gout, conditions linked to excessive xanthine oxidase activity. U...
Neuraminidase (NA) is an essential enzyme located at the outer layer of the influenza virus and plays a key role in the release of virions from infected cells. The rising incidence of global epidemics has made the urgent need for effective antiviral ...
The increase in antimicrobial resistance presents a major challenge in treating bacterial infections, underscoring the need for innovative drug discovery approaches and novel inhibitors. Bacterial RNA polymerase (RNAP) has emerged as a crucial target...
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