'OMICS' techniques have deeply changed the drug discovery process. The availability of many different potential druggable genes, generated by these new techniques, have exploited the complexity of new lead compounds screening. 'Virtual screening', based on the integration of different analytical tools on high performance hardware platforms, has speeded up the search for new chemical entities suitable for experimental validation. Docking is a key step in the screening process. The aim of this paper is the evaluation of binding differences due to solvation. We have compared two commonly used software, one of which takes into account solvation, on a set of small molecules (Morpholines, flavonoids and imidazoles) which are able to target the RAC1 protein--a cardiovascular target. We have evaluated the degree of agreement between the two different programs using a machine learning approach combined with statistical test. Our analysis, on a sample of small molecules, has pointed out that 35% of the molecules seem to be sensitive to solvation. This result, even though quite preliminary, stresses the need to combine different algorithms to obtain a more reliable filtered set of ligands.
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http://dx.doi.org/10.1109/IEMBS.2011.6090880 | DOI Listing |
Anal Chem
January 2025
School of Life Sciences, Key Laboratory of Space Bioscience & Biotechnology, Northwestern Polytechnical University, Xi'an 710072, China.
Lymphoma is a malignant cancer characterized by a rapidly increasing incidence, complex etiology, and lack of obvious early symptoms. Efficient theranostics of lymphoma is of great significance in improving patient outcomes, empowering informed decision-making, and driving medical innovation. Herein, we developed a multifunctional nanoplatform for precise optical imaging and therapy of lymphoma based on a new photosensitizer (1-oxo-1-benzoo[de]anthracene-2,3-dicarbonitrile-triphenylamine (OBADC-TPA)).
View Article and Find Full Text PDFBioanalysis
January 2025
US FDA, Silver Spring, MD, USA.
The 18 Workshop on Recent Issues in Bioanalysis (18 WRIB) took place in San Antonio, TX, USA on May 6-10, 2024. Over 1100 professionals representing pharma/biotech companies, CROs, and multiple regulatory agencies convened to actively discuss the most current topics of interest in bioanalysis. The 18 WRIB included 3 Main Workshops and 7 Specialized Workshops that together spanned 1 week to allow an exhaustive and thorough coverage of all major issues in bioanalysis of biomarkers, immunogenicity, gene therapy, cell therapy and vaccines.
View Article and Find Full Text PDFCell Commun Signal
January 2025
Department of Oncological Sciences, Icahn School of Medicine at Mount Sinai, One Gustave L. Levy Place, New York, NY, 10029, USA.
One hallmark of cancer is the upregulation and dependency on glucose metabolism to fuel macromolecule biosynthesis and rapid proliferation. Despite significant pre-clinical effort to exploit this pathway, additional mechanistic insights are necessary to prioritize the diversity of metabolic adaptations upon acute loss of glucose metabolism. Here, we investigated a potent small molecule inhibitor to Class I glucose transporters, KL-11743, using glycolytic leukemia cell lines and patient-based model systems.
View Article and Find Full Text PDFVirol J
January 2025
Medi-X Pingshan, Southern University of Science and Technology, Shenzhen, Guangdong, 518118, China.
Background: SHEN26 (ATV014) is an oral RNA-dependent RNA polymerase (RdRp) inhibitor with potential anti-SARS-CoV-2 activity. Safety, tolerability, and pharmacokinetic characteristics were verified in a Phase I study. This phase II study aimed to verify the efficacy and safety of SHEN26 in COVID-19 patients.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Physics and Astronomy, Aarhus University, Aarhus, Denmark.
Roaming reactions involving a neutral fragment of a molecule that transiently wanders around another fragment before forming a new bond are intriguing and peculiar pathways for molecular rearrangement. Such reactions can occur for example upon double ionization of small organic molecules, and have recently sparked much scientific interest. We have studied the dynamics of the [Formula: see text]-roaming reaction leading to the formation of [Formula: see text] after two-photon double ionization of ethanol and 2-aminoethanol, using an XUV-UV pump-probe scheme.
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