Investigating binding of organic charge transfer co-crystal to human serum albumin by experimental and theoretical methods: Spectroscopy, molecular docking and DFT/TD-DFT studies
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DOI: 10.1039/d3nj05194c
Abstract: A new complex formed by the transfer of charge between 2-ethylimidazole (2-EIM) as an electron donor and 1,2,4,5-benzenetetracarboxylic acid (BTC) as an π acceptor has been created and studied using... read more here.
Keywords: spectroscopy; binding organic; dft; investigating binding ... See more keywords
Investigating the binding mechanism of AML inhibitors based on panobinostat with HDAC3 proteins using Gaussian accelerated molecular dynamics
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DOI: 10.1039/d5ra01129a
Abstract: Class I histone deacetylases (HDACs) play a crucial role in the transformation and survival of myeloid and lymphoid malignancies, with HDAC1, 2, and 3 (Class I HDACs) being potential molecular targets for acute myelogenous leukemia… read more here.
Keywords: panobinostat hdac3; gaussian accelerated; molecular dynamics; investigating binding ... See more keywords