Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions.

We present ab initio simulations based on subsystem DFT of group 10 aqua ions accurately compared against experimental data on hydration structure. Our simulations provide insights into the molecular structures and dynamics of hydration shells, offering recalibrated interpretations of experimental results. We observe a soft, but distinct second hydration shell in Palladium (Pd) due to a balance between thermal fluctuations, metal-water interactions, and hydrogen bonding.

Lupeol Acetate and α-Amyrin Terpenes Activity against : Insights into Toxicity and Potential Mechanisms of Action.

Background: Chagas disease is a potentially fatal disease caused by the parasite . There is growing scientific interest in finding new and better therapeutic alternatives for this disease's treatment.

Methods: A total of 81 terpene compounds with potential trypanocidal activity were screened and found to have potential cysteine synthase (TcCS) inhibition using molecular docking, molecular dynamics, ADME and PAIN property analyses and in vitro susceptibility assays.

Experimental and theoretical study of the mechanism and rate constants of the sequential 5- spirocyclization involving vinyl, aryl and -alkoxyaminyl radicals.

In this research the sequential generation and cyclization of -alkoxyaminyl radicals to produce 1-azaspiro[4.4]nonane, a prominent scaffold in organic and medicinal chemistry, was studied. Competition experiments in benzene at 80 °C with brominated oxime ethers using BuSnH as chain transfer and AIBN as the initiator generated vinyl or aryl radicals which were captured by oxime ethers, allowing approximate 5- cyclization constants at 4.