Oligostilbenoids are polyphenols that are widely distributed in nature with multifaceted biological activities. To achieve biomimetic synthesis of unnatural derivatives, we subjected three resveratrol analogues to oligomerization by means of one-electron oxidants. Upon varying the metal oxidant (AgOAc, CuBr(2), FeCl(3)6 H(2)O, FeCl(3)6 H(2)O/NaI, PbO(2), VOF(3)), the solvent (over the whole range of polarities), and the oxygenated substitution pattern of the starting material, stilbenoid oligomers with totally different carbon skeletons were obtained. Here we propose to explain the determinism of the type of skeleton produced with the aid of hard and soft acid/base concepts in conjunction with the solvating properties of the solvents and the preferred alignment by the effect of pi stacking.

We have examined the effects of collisions among the molecules desorbing from solid surfaces by means of Monte Carlo simulations, and have identified the conditions under which and to what extent these collisions would influence the experimentally observed product distributions. By simulating the experiment performed by Cowin et al. [Surf. Sci. 78, 545 (1978)] on the laser induced desorption of D2 from tungsten, we have found that at high coverages each desorbate makes on average 2.9 collisions which decreases to no collisions at very low coverages. These collisions affect the product distribution at high coverages to such an extent that even if the nascent desorbed flux is under thermal equilibrium, these post-desorption collisions could lead to nonequilibrium distributions. The effect of the post-desorption collisions is influenced by the rate of heating the surface and the kinetics of the desorption process.

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The effects of gas-phase collisions in mixtures of gases rapidly desorbed from surfaces are studied using direct Monte Carlo techniques. The results are compared with the effects observed in the desorption of pure gases under similar conditions. The translational energy distribution of the desorbed particles are found to deviate from the Boltzmann distribution and are found to be well represented by ellipsoidal Boltzmann distributions. In this respect the rapid desorption process is found to have similarities to the expansion of gases in nozzle sources. The influence of mass, internal degrees of freedom, and surface coverage of the adsorbates on the focusing, accelerating, and cooling effects due to gas-phase collisions are analyzed. The presence of molecules with active internal degrees of freedom is found to increase the average number of collisions experienced by the rapidly desorbed molecules. However, the influence of this increased number of collisions on the focusing effects due to gas-phase collisions is less pronounced compared to the focusing effects due to collisions between the desorbed atoms. In a gas mixture containing molecules as the minor constituents (10%) and atoms as the major constituents (90%), atoms are found to be more focused towards the surface normal than the molecules and the mean translational energies of the molecules are found to be less than those calculated in the desorption of pure molecules under similar conditions. The presence of atoms in the desorbed gas mixture is found to increase the most probable speed of the desorbing molecules and this accelerating effect increases with decrease in the mass of the coadsorbed atoms. The light atoms are found to be more efficient than heavy atoms in cooling the internal degrees of freedom.

The mammalian hyaluronidase degrades hyaluronic acid by the cleavage of the β-1,4-glycosidic bond furnishing a tetrasaccharide molecule as the main product which is a highly angiogenic and potent inducer of inflammatory cytokines. Ursolic acid 1, isolated from Prismatomeris tetrandra, was identified as having the potential to develop inhibitors of hyaluronidase. A series of ursolic acid analogues were either synthesized via structure modification of ursolic acid 1 or commercially obtained. The evaluation of the inhibitory activity of these compounds on the hyaluronidase enzyme was conducted. Several structural, topological and quantum chemical descriptors for these compounds were calculated using semi empirical quantum chemical methods. A quantitative structure activity relationship study (QSAR) was performed to correlate these descriptors with the hyaluronidase inhibitory activity. The statistical characteristics provided by the best multi linear model (BML) (R2 = 0.9717, R2cv = 0.9506) indicated satisfactory stability and predictive ability of the developed model. The in silico molecular docking study which was used to determine the binding interactions revealed that the ursolic acid analog 22 had a strong affinity towards human hyaluronidase.