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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Dietary modulation of gut microbiota affects susceptibility to drug-induced liver injury
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HEXIM1 controls P-TEFb processing and regulates drug sensitivity in triple-negative breast cancer
The positive transcription elongation factor b (P-TEFb), composed of CDK9 and cyclin T, stimulates transcriptional elongation by RNA polymerase (Pol) II and regulates cell growth and differentiation. Recently, we demonstrated that P-TEFb also controls the expression of EMT regulators to promote breast cancer progression. In the nucleus, more than half of P-TEFb are sequestered in the inactive-state 7SK snRNP complex. Here, we show that the assembly of the 7SK snRNP is preceded by an intermediate complex between HEXIM1 and P-TEFb that allows transfer of the kinase active P-TEFb from Hsp90 to 7SK snRNP for its suppression. Down-regulation of HEXIM1 locks P-TEFb in the Hsp90 complex, keeping it in the active state to enhance breast cancer progression, but also rendering the cells highly sensitive to Hsp90 inhibition. Because HEXIM1 is often down-regulated in human triple-negative breast cancer (TNBC), these cells are particularly sensitive to Hsp90 inhibition. Our study provides a mechanistic explanation for the increased sensitivity of TNBC to Hsp90 inhibition.
Machine Learning for Pharmacogenomics and Personalized Medicine: A Ranking Model for Drug Sensitivity Prediction
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Highly drug-resistant HIV-1 protease reveals decreased intra-subunit interactions due to clusters of
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Structure of the dopamine D2 receptor in complex with the antipsychotic drug spiperone
Please check the README file for more information about the dataset.
Crystal structure of CmABCB1 multi-drug exporter in lipidic mesophase revealed by LCP-SFX
Please check the README file for more information about the dataset.
Crystal structure of CmABCB1 multi-drug exporter in lipidic mesophase revealed by LCP-SFX
Please check the README file for more information about the dataset.
Drug Target and Chemotype Identification Pipeline
The TargetID pipeline enables rapid identification and characterization of binding sites in SARS-CoV-2 proteins as well as the core chemical components with which these sites interact.
Aldosterone Synthase Structure With Cushing Disease Drug LCI699 Highlights Avenues for Selective CYP
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Assessment of Manufacturing Related Deficiencies for Modified Release Tablet in Abbreviated New Drug Applications
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Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design
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Testing a novel peptide drug towards a goal of reducing mortality in critically ill COVID19 patients
COVID 19 has been devastating the globe over the past year, and although our knowledge of how the disease progresses is constantly evolving, there is a significant amount we now about the mechanisms underlying COVID19. There is growing evidence that a 'cytokine storm' is a significant driver of mortality associated with COVID19, with studies showing high levels of hallmark inflammatory indicators in critically ill COVID19 patients. This essentially consists of the patient's immune system going awry and causing white blood cells to constantly release a large number of small molecules called cytokines. The result of this is further activation of the immune system, which ends up attacking not only infected but also healthy patient tissues, resulting in organ failure.
High-throughput native mass spectrometry as experimental validation for in silico drug design
In this project, we developed automated workflows for both experimental validation and computational prediction of protein-ligand interactions. The ultimate goal is to establish an integrated pipeline for high throughput design of inhibitors to enzymes relevant to all areas of biological research. Our experimental approach is based on native mass spectrometry (native MS), which measures accurate masses and quantify the relative abundance of protein-ligand complexes to define binding affinity. We set up an in-house built autosampler with highly flexible configurations to minimize the manual steps for high throughput native MS. In parallel, we also performed manual native MS to characterize the binding of substrates and inhibitors of SARS-Cov-2 nonstructural protein nsp10/16 in order to optimize the experimental parameters for future automation. On the computational side, we streamlined the pipeline to achieve minimal manual intervention for predicting enzyme inhibitors via simulation, using the same nsp10/16 system as an example. Using the native MS method we examined 8 top-ranked designed compounds, 2 of which showed weak binding of ~50 µM. The information from native MS experiment provided critical insights and the foundation for a fully integrated workflow for enzyme inhibitor design.