Science Daily May 16, 2024 AlphaFold2 (AF2) models have had wide impact, but they have had mixed success in retrospective ligand recognition. An international team of researchers (USA – UC San Francisco, University of North Carolina, Harvard University, Stanford University, Ukraine) prospectively docked large libraries against unrefined AF2 models of the σ2 and 5-HT2A receptors, testing hundreds of new molecules and comparing results to docking against the experimental structures. Hit rates were high and similar for the experimental and the AF2 structures, as were affinities. The success of docking against the AF2 models was achieved despite differences in orthosteric residue […]
Tag Archives: Drug discovery
This Incredible Tiny Robot Can Locate And Capture Individual Cells
Science Alert April 8, 2023 While dielectrophoretic (DEP)-based cargo manipulation can be achieved at high-solution conductivity, electrical propulsion of these micromotors becomes ineffective at solution conductivities. Researchers in Israel found that combination of a rotating magnetic field and electric field results in enhanced micromotor mobility and steering control through tuning of the electric field frequency. They demonstrated the micromotor’s ability of identifying apoptotic cell among viable and necrotic cells based on their dielectrophoretic difference. This enabled analysis of apoptotic status in the single-cell samples for drug discovery, cell therapeutics, and immunotherapy. According to the researcher’s hybrid micromotor approach for label-free […]
Agents that target viral RNA could be the basis for next generation anti-viral drugs
EurekAlert May 10, 2021 The technique proposed by a team of researchers in the UK uses cylindrically shaped molecules which can block the function of a particular section at one end of the RNA strand called untranslated RNA that are essential for regulating the replication of the virus. They contain junction points and bulges which are normally recognised by proteins or other pieces of RNA. The cylindrical molecules are attracted to these holes. Once they slide into them, the RNA closes around them, forming a precise fit, which consequently will interfere with the virus’s ability to replicate. According to the […]
Chemistry breakthrough with nanodroplets could speed up drug development
Nanowerk May 8, 2020 Researchers in the UK have developed a new method called Encapsulated Nanodroplet Crystallisation (ENaCt), that can set up hundreds of crystallisation experiments within a few minutes. Each experiment involves a few micrograms of molecular analyte dissolved in a few nanolitres of organic solvent. The process is automated allowing for rapid set up of hundreds of unique experiments. Concentration of these nanodroplet experiments results in the growth of the desired high quality single crystals that are suitable for modern X-ray diffraction analysis. Tthe ability to do so with such small quantities of analyte is ground-breaking. The technique has […]
Potential superbug-killing compound
Science Daily March 3, 2020 An international team of researchers (USA – University of Cincinnati, University of North Carolina, University of Illinois at Urbana–Champaign, Bowling Green State University, Canada) has developed a drug, AB569, which contains ethylenediaminetetraacetic acid (commonly referred to as EDTA) and acidified nitrite which work together to effectively kill disease-causing bacteria without harming human cells. The lab tests of AB569 showed promising results in treating priority pathogens, plus additional bacteria that cause foodborne illness such as E. coli and Listeria…read more. TECHNICAL ARTICLE