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Integrating traditional QSAR and read-across-based regression models for predicting potential anti-leishmanial azole compounds.
Mol Divers
December 2024
Deparment of Microbiology, Assam University, Silchar, 788011, Assam, India.
Leishmaniasis, a neglected tropical disease caused by various Leishmania species, poses a significant global health challenge, especially in resource-limited regions. Visceral Leishmaniasis (VL) stands out among its severe manifestations, and current drug therapies have limitations, necessitating the exploration of new, cost-effective treatments. This study utilized a comprehensive computational workflow, integrating traditional 2D-QSAR, q-RASAR, and molecular docking to identify novel anti-leishmanial compounds, with a focus on Glycyl-tRNA Synthetase (LdGlyRS) as a promising drug target.
View Article and Find Full Text PDFPyrvinium Pamoate Alone and With Gemcitabine Exhibits Anti-Pancreatic Cancer Activity in 2D and 3D Cell Culture Models.
J Cell Mol Med
December 2024
Department of Human Biology, University of Cape Town, Observatory, Cape Town, South Africa.
Pancreatic cancer is an intractable disease with the worst prognosis of all common cancers. The treatment regimens currently used for pancreatic cancer do not significantly impact patient survival, and therefore, effective treatment strategies are urgently needed. Drug repurposing, which identifies new indications for existing and approved drugs, has proven to be a desirable approach to anti-cancer drug discovery.
View Article and Find Full Text PDFUnlocking Benzosampangine's Potential: A Computational Approach to Investigating, Its Role as a PD-L1 Inhibitor in Tumor Immune Evasion via Molecular Docking, Dynamic Simulation, and ADMET Profiling.
Bioinform Biol Insights
November 2024
Mohammed VI University of Sciences and Health (UM6SS), Casablanca, Morocco.
Article Synopsis
- The interaction between PD-1 and PD-L1 is key for tumor immune evasion and represents a target for cancer immunotherapy, though current treatments face issues such as high costs and resistance.
- Benzosampangine emerged from screening 511 natural compounds as a promising PD-L1 inhibitor, exhibiting strong binding affinity compared to existing controls and showcasing unique interactions with key amino acids in the active site.
- ADMET profiling indicates that benzosampangine has advantages over control molecules in terms of solubility, permeability, and low toxicity, supporting its potential use in therapies targeting the PD-1/PD-L1 pathway.
Exploring the impact of mitochondrial-targeting anthelmintic agents with GLUT1 inhibitor BAY-876 on breast cancer cell metabolism.
BMC Cancer
November 2024
Integrated Biosciences Graduate Program, University of Minnesota, 1035 Kirby Drive, Duluth, MN, 55812, USA.
Background: Cancer cells alter their metabolic phenotypes with nutritional change. Single agent approaches targeting mitochondrial metabolism in cancer have failed due to either dose limiting off target toxicities, or lack of significant efficacy in vivo. To mitigate these clinical challenges, we investigated the potential utility of repurposing FDA approved mitochondrial targeting anthelmintic agents, niclosamide, IMD-0354 and pyrvinium pamoate, to be combined with GLUT1 inhibitor BAY-876 to enhance the inhibitory capacity of the major metabolic phenotypes exhibited by tumors.
View Article and Find Full Text PDFWNT1/ROR2 pathway enhances the Triple-Negative breast cancer invasion, migration, and Epithelial-Mesenchymal transition.
J Biochem Mol Toxicol
November 2024
Department of Breast Surgery, Zhuji Affiliated Hospital of Wenzhou Medical University, Zhuj, Zhejiang, China.
It has been evidenced that ROR2 influences the growth of many tumors, including non-small cell lung cancer, osteosarcoma, and breast cancer. This research examined the effect of the WNT1/ROR2 signaling pathway on the progression of triple-negative breast cancer (TNBC). Bioinformatics analysis results demonstrated that ROR2 had a higher messenger RNA (mRNA) expression level in TNBC tissues and was positively correlated with poor patient prognosis.
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