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Single Diethyl [hydroxy (phenyl) methyl] phosphonate (DHPMP) crystal with chemical formula C11H17O4P, was synthesized via the base-catalyzed Pudovik reaction and Lewis’s acid as catalyst. The results of SXRD analyzes indicate that this compound crystallizes into a mono-clinic system with space group P21/n symmetry and Z ¼ 4. The crystal structure parameters are a ¼ 9.293 Å, b ¼ 8.103 Å, c ¼ 17.542 Å, b ¼ 95.329 and V ¼ 1315.2 ų, the structure displays one inter-molecular hydrogen bonding. The UV-Visible absorption spectrum shows that the crystal exhibits a good optical transmission in the visible domain, and strong absorption in middle ultraviolet one. Docking studies were performed in MOE software, which records only the top ten positions. This last determine the total energy on the basic of protein ligand interactions. Three types of interaction can be distinguished: van der Waals interaction, hydrogen bonding and electrostatic interaction. In the present study, the intermolecular interactions were analyzed for the DHPMP ester acid with different anti-fungal and anti-bacterial proteins such as Candida albicans (4HOE). [ABSTRACT FROM AUTHOR]

Dengue Fever (DF) in Indonesia has been a major health problem for the last 47 years, which keeps on rising until today. Quercitrin as one of the natural compounds, flavonol group and has been used in several types of research for their properties of anti-inflammation, anti-bacterial, anti-viral, and anti-fungi. The aim of this study was to explore the potency of quercitrin as an antiviral drug to dengue virus (DENV) in vitro and in silico. We used Focus assay, MTT assay, and docking analysis to determine IC50, CC50 and binding energy, respectively. The IC50, CC50 and Selectivity Index (SI) of quercitrin was 1.1 µg/ml, 38.8 µg/ml and 38 respectively. In silico study showed the binding energy between quercitrin and NS5 protein was −7,54 kkal/mol. The results obtained that Quercutrin as a good candidate for an antiviral drug to DENV in the future. [ABSTRACT FROM AUTHOR]

Triterpenoids are accessible in many higher plants as well as marine creatures. To date, more than 20.000 naturally occurring triterpenoids have been identified from distinctive natural sources. They have exhibited many varied bioactivities, including anti-HIF1 activation, cardioprotection, antiinflammation, chemopreventive, anti-cancer and antidiabetic. A p-21-activating kinase PAK1 is a critical signaling molecule involved in a myriad of biochemical pathways and pathogenesis. Triterpenoids were selected as ligand molecules and their chemical structures were drawn using ChemDraw 16.0 and saved in the file format of .sdf. Then, converted to the .pdb file format using the Open Babel: The OpenSource Chemistry Toolbox. Molecular docking simulation was performed through AutoDock 4.2. an automated docking tool. 3D structure of catalytic domain of PAK1 (PDB Code :1F3M) was downloaded from protein data bank. Discovery Studio Visualizer 4.5 software was used for removing sugar and undesired heteroatoms. Grid box size and x, y, and z axes were arranged to get maximum interaction. Overall findings of our in silico study revealed that usual and unusual triterpenoids may be strategic molecules to inhibit the PAK1 enzyme. Moreover, the compounds tested should be also investigated in vitro and in vivo test models in an attempt to show their potency. [ABSTRACT FROM AUTHOR]

Anti-apoptotic proteins such as Bcl-XL and Mcl-1 have been reported to be over expressed in most cancer forms and consequently, designing dual inhibitors to the proteins is becoming an important strategy in cancer chemotherapy. Interestingly, the Bcl-XL and Mcl-1 show differential binding affinities with BH3-only peptides of Bim and NOXA, notwithstanding their similar three-dimensional folds. The structural determinants for the differential interactions of the proteins with the BH3-only peptides have been scrutinized using molecular docking and temperature-dependent dynamic studies. The comprehensive analysis of the data from the studies paved a way of designing dual inhibitors to the proteins, on the basis of the chemical structures of ABT-737, which is a highly potent inhibitor to the Bcl-XL. The unique feature of this approach on designing the dual inhibitors to the anti-apoptotic proteins have also been brought into detail through a comparative analysis with a few existing strategies reported on the same line in the literature [ABSTRACT FROM PUBLISHER]

The past decade has witnessed a major paradigm shift in high performance computing with the introduction of accelerators as general purpose processors. These computing devices make available very high parallel computing power at low cost and power consumption, transforming current high performance platforms into heterogeneous CPU-GPU equipped systems. Although the theoretical performance achieved by these hybrid systems is impressive, taking practical advantage of this computing power remains a very challenging problem. Most applications are still deployed to either GPU or CPU, leaving the other resource under- or un-utilized. In this paper, we propose, implement, and evaluate a performance aware scheduling technique along with optimizations to make efficient collaborative use of CPUs and GPUs on a parallel system. In the context of feature computations in large scale image analysis applications, our evaluations show that intelligently co-scheduling CPUs and GPUs can significantly improve performance over GPU-only or multi-core CPU-only approaches. [ABSTRACT FROM PUBLISHER]

In this study, we report the structure based virtual screening to identify the hit compounds which can be developed as suitable ligands for the 1EA1 enzyme. A structure based in silico procedure was applied to discover the binding modes of most active compounds from a coumarin database containing 469 entries of chemical database of bioactive molecules with drug-like properties (retrieved from ChEMBL). The crystal structure of enzyme (PDB ID:1EA1 from Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis), crystallized with the reference drug (fluconazole) of antifungal activity assay, was acquired from the Protein Data Bank server (http://www.pdb.org). The structure of ligand was prepared (using LigPrep with protonation states assignment at pH 7.0 ± 2.0) for docking using the Schrödinger Maestro interface and then was submitted to the Protein Preparation Wizard. Prior docking, the grid generation was formed using Glide program and docking runs were performed with single precision docking mode (SP). Most active ligands were analyzed in terms of non-covalent interactions to understand better which structural features reflects best docking properties of the coumarin derivatives toward the docking site of the 1EA1 enzyme. [ABSTRACT FROM AUTHOR]