The development of automated computational tools is required to accelerate the discovery of novel battery materials. In this work, we design and implement a workflow, in the framework of Density Functional Theory, which autonomously identifies materials to be used as intercalation electrodes in batteries, based on descriptors like adsorption energies and diffusion barriers. A substantial acceleration for the calculations of the kinetic properties is obtained due to a recent implementation of the Nudged Elastic Bands (NEB) method, which takes into consideration the symmetries of the system to reduce the number of images to calculate. We have applied this workflow to discover new cathode materials for Mg batteries, where two of these materials display a threefold increase in the potential of the Chevrel phase, the state‐of‐the‐art cathode in commercial prototype Mg batteries.

An asymmetric total synthesis of the natural product (+)-transdihydronarciclasine has been achieved from a-azidoacetone and cinnamaldehyde precursors via a stepwise asymmetric [3 + 3]-organocatalytic cascade. The anti-Zika virus activity of this compound is also reported for the first time.Amaryllidaceae plants [1][2] continue to be a valuable source of compounds that exhibit potent anticancer, antiviral and other biological properties. As a class, the compounds feature complex, densely functionalized and synthetically challenging [3] aminocyclitol cores. [4] The narciclasine sub-class [1d] of the Amaryllidaceae alkaloids (Figure 1), exemplified by trans-dihydronarciclasine 1, trans-dihydrolycoricidine 2, narciclasine 3, the 7-deoxy analog (lycoricidine) 4, pancratistatin 5 and 7-deoxy analog 6 have attracted particular interest due to their anticancer and antiviral activity. [2] [a] Dr. Figure 1. Structure of the anti-flaviviral natural product trans-dihydronarciclasine 1 and related natural derivatives 2-6.

Acyclovir (ACV) and its derivatives have been highly effective for treating recurrent, lytic infections with Herpes Simplex Virus, type 1 (HSV-1), but searches for additional antiviral drugs are motivated by recent reports of resistance to ACV, particularly among immunocompromised patients. In addition, the relative neurotoxicity of ACV and its inability to prevent neurological sequelae among HSV-1 encephalitis survivors compel searches for new drugs to treat HSV-1 infections of the central nervous system (CNS). Primary drug screens for neurotropic viruses like HSV-1 typically utilize non-neuronal cell lines, but they may miss drugs that have neuron specific antiviral effects. Therefore, we compared the effects of a panel of conventional and novel anti-herpetic compounds in monkey epithelial (Vero) cells, human induced pluripotent stem cells (hiPSCs)-derived neural progenitor cells (NPCs) and hiPSC-derived neurons (N = 73 drugs). While the profiles of activity for the majority of the drugs were similar in all three tissues, Vero cells were less likely than NPCs to identify drugs with substantial inhibitory activity in hiPSC-derived neurons. We discuss the relative merits of each cell type for antiviral drug screens against neuronal infections with HSV-1.

An asymmetric synthesis of tetra-substituted cyclobutanes involving an organocatalytic, stepwise [2+2]-cycloaddition is described. The secondary-amine-catalyzed method allows for the hetero-dimerization of two different cinnamic-acid-derived sub-units, opening a novel one-step assembly to densely functionalized, head-to-tail coupled dimeric cyclobutanes in high enantiomeric excess. A series of selective synthetic interconversions in these sensitive cycloadducts is also described.

The discovery of biologically active polyphenolic natural products, including chalcones, stilbenes, flavanones, and isoflavones as steroidal mimics has proven to be a subject of considerable importance in medicine. Some of these natural compounds have been shown to modulate key human metabolic processes via steroidal hormone receptors, or to inhibit crucial enzymes involved in the biosynthesis of steroidal hormones themselves. Isoflavone polyphenolics such as genistein are well known for this "phytoestrogenic" biological activity. This review focuses on the ability of select polyphenolics and their synthetic derivatives to function as steroidal mimics in the inhibition of the enzyme aromatase, thereby lowering production of endogenous estrogen growth hormones. The discovery of potent, natural product-based aromatase inhibitors (AIs) as hit compounds has led to the introduction of steroidal-based irreversible inhibitors, such as exemestane and reversible AIs such as anastrozole and letrozole, now standard therapy in the treatment of estrogen receptor-positive breast cancer and other hormone related indications. Pursuit of this strategy over the last few decades has been largely successful although complications and challenges remain. This review highlights the aromatase activity of natural stilbenes, chalcones, and flavanones and synthetically inspired versions thereof and draws attention to new and under-investigated areas within each class worthy of pursuit.