Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Provide herein are compounds with a general chemical structure of: Substituents R1 and R2 independently are H, Cl, F, Br, CH3, CF3, SH, —N(C1-3alkyl)2, —NHC(O)C1-3alkyl, or —NHC(O)C5-7cycloalkyl, substituent R3 is H or C1-3 alkyl and R4 is a bridged cycloalkene such as a bridged cyclohexene or a bridge-substituted cyclohexene. The compounds are therapeutics to treat a cancer, such as breast cancer, or metastatic cancers, to inhibit RUNX2 activity, such as protein expression, in a cancer cell and to increase survival of a subject with breast cancer.

Abstract: Provided herein are protein translation inhibitors and pharmaceutical compositions thereof that bind to an RNA Recognition motif in heterogeneous ribonucleoprotein A18 to inhibit binding to mRNA transcripts thereby inhibiting protein synthesis. Also provided is a method for treating a cancer by administering a pharmaceutically acceptable amounts of at least one of the protein translation inhibitors.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds and methods of using the same for treating conditions alleviated by SKI complex inhibition, viral replication inhibition, or interferon signaling inducement are provided.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Provided herein are protein translation inhibitors and pharmaceutical compositions thereof that bind to an RNA Recognition motif in heterogeneous ribonucleoprotein A18 to inhibit binding to mRNA transcripts thereby inhibiting protein synthesis. Also provided is a method for treating a cancer by administering a pharmaceutically acceptable amounts of at least one of the protein translation inhibitors.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Provide herein are compounds with a general chemical structure of: Substituents R1 and R2 independently are H, Cl, F, Br, CH3, CF3, SH, —N(C1-3alkyl)2, —NHC(O)C1-3alkyl, or —NHC(O)C5-7cycloalkyl, substituent R3 is H or C1-3 alkyl and R4 is a bridged cycloalkene such as a bridged cyclohexene or a bridge-substituted cyclohexene. The compounds are therapeutics to treat a cancer, such as breast cancer, or metastatic cancers, to inhibit RUNX2 activity, such as protein expression, in a cancer cell and to increase survival of a subject with breast cancer.

Abstract: Compounds that inhibit p38? MAPK protein, and methods of using the same, are provided for treating or preventing diseases such as cancer or inflammatory diseases.

Abstract: Provided are computer implemented methods for organic solute sampling in aqueous and heterogeneous environments using oscillating chemical potentials in Grand Canonical Monte Carlo simulations. The methods involve GCMC of both the solutes and water, with the excess chemical potential (?ex) of both the solute and the water oscillated to attain their target concentrations in the simulation system. In some example methods, the ?ex of the water and solutes over the GCMC iterations are varied to improve solute exchange probabilities and the spatial distributions of the solutes and molecular dynamics (MD) simulations may be performed in addition to GCMC to improve sampling of spatial distributions. These methods may be used to determine the hydration free energy (HFE) of the individual or multiple solutes when targeting in aqueous solutions. Also included are methods of driving solute sampling in and around macromolecules, including proteins, in aqueous environments.

Abstract: The invention describes an explicit solvent all-atom molecular dynamics methodology (SILCS: Site Identification by Ligand Competitive Saturation) that uses small aliphatic and aromatic molecules plus water molecules to map the affinity pattern of a large molecule for hydrophobic groups, aromatic groups, hydrogen bond donors, and hydrogen bond acceptors. By simultaneously incorporating ligands representative of all these functionalities, the method is an in silico free energy-based competition assay that generates three-dimensional probability maps of fragment binding (FragMaps) indicating favorable fragment:large molecule interactions. The FragMaps may be used to qualitatively inform the design of small-molecule ligands or as scoring grids for high-throughput in silico docking that incorporates both an atomic-level description of solvation and the large molecule's flexibility.

Abstract: The invention describes an explicit solvent all-atom molecular dynamics methodology (SILCS: Site Identification by Ligand Competitive Saturation) that uses small aliphatic and aromatic molecules plus water molecules to map the affinity pattern of a large molecule for hydrophobic groups, aromatic groups, hydrogen bond donors, and hydrogen bond acceptors. By simultaneously incorporating ligands representative of all these functionalities, the method is an in silico free energy-based competition assay that generates three-dimensional probability maps of fragment binding (FragMaps) indicating favorable fragment:large molecule interactions. The FragMaps may be used to qualitatively inform the design of small-molecule ligands or as scoring grids for high-throughput in silico docking that incorporates both an atomic-level description of solvation and the large molecule's flexibility.