Current Issue : April - June Volume : 2018 Issue Number : 2 Articles : 6 Articles
Rescoring is a simple approach that theoretically could improve the original docking results. In this study AutoDock Vina was used\nas a docked engine and three other scoring functions besides the original scoring function, Vina, as well as their combinations\nas consensus scoring functions were employed to explore the effect of rescoring on virtual screenings that had been done on\ndiverse targets. Rescoring by DrugScore produces the most number of cases with significant changes in screening power.Thus, the\nDrugScore results were used to build a simplemodel based on two binding site descriptors that could predict possible improvement\nby DrugScore rescoring. Furthermore, generally the screening power of all rescoring approach as well as original AutoDock Vina\ndocking results correlated with the Maximum Theoretical Shape Complementarity (MTSC) and Maximum Distance from Center\nof Mass and all Alpha spheres (MDCMA). Therefore, it was suggested that, with a more complete set of binding site descriptors, it\ncould be possible to find robust relationship between binding site descriptors and response to certain molecular docking programs\nand scoring functions. The results could be helpful for future researches aiming to do a virtual screening using AutoDock Vina\nand/or rescoring using DrugScore....
Griseofulvin 1 is animportant antifungal agent that has recently received attention due to its antiproliferative activity inmammalian\ncancer cells. Study of SAR of some griseofulvin analogues has led to the identification of 2...
Chemical kinetics is a branch of chemistry concerned with the velocity of chemical reaction and the mechanism by which chemical occur. It deals with the rates of chemical reactions and how rates depend on factors such as concentration and temperatures. The kinetic study of benzaldehydes has been studied in binary solvent mixtures of water and chromic acid with isoquinolinium bromochromate in the presence of acetic acid at 35-55℃ range of temperature. The oxidation follows first order kinetics with respect to oxidant and [H+] and fractional-order dependence on substrates. The benzoic acid was identified as end-product by existing standard methods. The various thermodynamic parameters were evaluated. The rate laws in constant with the observed kinetic results have been discussed. This work can better and suitably be utilized in medical science by study of drug action, pharmacodynamic etc....
Using estrone and pregnenolone as starting materials, some steroidal copper complexes were synthesized by the condensation of\nsteroidal ketones with thiosemicarbazide or diazanyl pyridine and then complexation of steroidal thiosemicarbazones or steroidal\ndiazanyl pyridines with Cu (II). The complexes were characterized by IR, NMR, and HRMS. The synthesized compounds were\nscreened for their cytotoxicity against HeLa, Bel-7404, and 293T cell lines in vitro. The results show that all steroidal copper (II)\ncomplexes display obvious antiproliferative activity against the tested cancer cells. The IC50 values of complexes 5 and 12 against\nBel-7404 (human liver carcinoma) are 5.0 and 7.0 ...
A new trisazo dye has been synthesized by coupling the diazonium ion of 3-amino-4H thieno[3,4-c][1]benzopyran-4-one with 2-\ntert-butyl-4-methoxyphenol. The newly prepared trisazo dye was characterized by its physical, elemental, and spectroscopic data.\n2D-NMR (COSY, HSQC, and HMBC) techniques were used to secure the structural assignments. The new trisazo dye (compound\n7) along with precursors 3, 4, and 6 was screened by microdilution susceptibility assay for antibacterial and antifungal activities\ntowards eight bacterial strains and three yeasts selected on the basis of their relevance as human pathogens. The results showed that\ncompound 7 (MIC = 2ââ?¬â??128 ...
Theaimof this study was to evaluate complexes of L-ascorbyl palmitate (ASCP) and urea (UR). This evaluation involved differential\nscanning calorimetry (DSC), powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), near-infrared spectroscopy\n(NIR), a solubility test, a 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging test, and a mushroom tyrosinase inhibition\nassay. Physicochemical evaluation revealed that ASCP/UR complexes form at a molar ratio of 1/12.The solubility test revealed that\nASCP/UR complexes had increased solubility compared to ASCP. The DPPH radical scavenging test and mushroom tyrosinase\ninhibition assay revealed that the activity of ASCP/UR complexes was not impaired by complex formation. These results are\nprobably due to the tetragonal crystal system of UR changing to a hexagonal crystal system and interaction with the alkyl group of\nASCP....
Loading....