This perspectives article has been taken from a talk the author gave at the symposium in honor of Yvonne C. Martin's retirement, held at the American Chemical Society spring meeting in Chicago on March 25, 2007. The talk was intended as a somewhat lighthearted attempt to gaze into the future; inevitably, in print, things will come across more seriously than was intended. As we all know-the past is rarely predictive of the future.
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http://dx.doi.org/10.1007/s10822-007-9142-y | DOI Listing |
Pharmaceutics
December 2024
School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054, China.
Traumatic hemorrhage and infection are major causes of mortality in wounds caused by battlefield injuries, hospital procedures, and traffic accidents. Developing a multifunctional nano-drug capable of simultaneously controlling bleeding, preventing infection, and promoting wound healing is critical. This study aimed to design and evaluate a nanoparticle-based solution to address these challenges effectively.
View Article and Find Full Text PDFPharmaceuticals (Basel)
January 2025
Centro de Química Médica, Facultad de Medicina Clínica Alemana, Universidad del Desarrollo, Santiago 7780272, Chile.
Acute myeloid leukemia (AML) presents significant therapeutic challenges, particularly in cases driven by mutations in the FLT3 tyrosine kinase. This study aimed to develop a robust and user-friendly machine learning-based quantitative structure-activity relationship (QSAR) model to predict the inhibitory potency (pIC values) of FLT3 inhibitors, addressing the limitations of previous models in dataset size, diversity, and predictive accuracy. Using a dataset which was 14 times larger than those employed in prior studies (1350 compounds with 1269 molecular descriptors), we trained a random forest regressor, chosen due to its superior predictive performance and resistance to overfitting.
View Article and Find Full Text PDFPharmaceuticals (Basel)
December 2024
Faculty of Pharmacy, "Carol Davila" University of Medicine and Pharmacy, Traian Vuia 6, 020956 Bucharest, Romania.
Aurora kinase B (AurB) is a pivotal regulator of mitosis, making it a compelling target for cancer therapy. Despite significant advances in protein kinase inhibitor development, there are currently no AurB inhibitors readily available for therapeutic use. This study introduces a machine learning-assisted drug repurposing framework integrating quantitative structure-activity relationship (QSAR) modeling, molecular fingerprints-based classification, molecular docking, and molecular dynamics (MD) simulations.
View Article and Find Full Text PDFJ Mol Graph Model
January 2025
Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, 160062, Punjab, India. Electronic address:
Elongation factor G (EF-G) is essential for protein synthesis in Mycobacterium tuberculosis (Mtb), positioning it as a promising target for anti-tubercular drug development. This study employs Structure-Based Drug Design (SBDD) to identify potential small molecule inhibitors that specifically target EF-G. Initially, binding hotspots on EF-G were pinpointed, and the binding modes of various compounds were analyzed.
View Article and Find Full Text PDFAnal Chem
January 2025
School of Basic Medical Sciences, Guangzhou Νational Laboratory, Guangzhou Medical University, Guangzhou 511436, China.
The farnesoid X receptor (FXR) regulates key physiological processes, such as bile acid homeostasis and lipid metabolism, making it an important target for drug discovery. However, the overactivation of FXR often leads to adverse effects. This study presents the development of a novel fluorescent probe utilizing the computer-aided drug design (CADD) approach to optimize linkers between more potent warhead and FITC fluorescent groups.
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