Unravelling Guest Dynamics in Crystalline Molecular Organics Using H Solid-State NMR and Molecular Dynamics Simulation.

H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide. Traditional approaches to interpreting the NMR data fail to provide a coherent model of molecular behavior and indeed give misleading kinetic data. In contrast, the direct prediction of the NMR properties from MD simulation trajectories allows the NMR data to be correctly interpreted in terms of combined jump-type and libration-type motions.

Modelling heavy metals in the Buriganga River System, Dhaka, Bangladesh: Impacts of tannery pollution control.

Heavy metal pollution from tanneries is a global problem in many rapidly developing economies. Effluent discharges into rivers cause serious problems for water quality, damaging ecology and threatening the livelihoods of people, especially in developing urban centres which often have a high concentration of factories. The industry intensive capital area of Bangladesh is impacted with high levels of metals pollution in rivers in the Greater Dhaka Watershed.

River toxicity assessment using molecular biosensors: Heavy metal contamination in the Turag-Balu-Buriganga river systems, Dhaka, Bangladesh.

Pollution in rapidly urbanising cities and in delta systems is a serious problem that blights the lives and livelihoods of millions of people, damaging and restricting potable water supply and supplies to industry (Whitehead et al, 2015, 2018). Employing new technology based on luminescent molecular biosensors, the toxicity in the rivers around Dhaka in Bangladesh, namely the Turag, Tongi, Balu and Buriganga, has been assessed. Samples taken at 36 sites during medium and low flow conditions and during the Bishwa Ijtema Festival revealed high levels of cell toxicity, as well as high concentrations of metals, particularly aluminium, cadmium, chromium, iron, zinc, lithium, selenium and nickel.

Structure and physicochemical characterization of a naproxen-picolinamide cocrystal.

Naproxen (NPX) is a nonsteroidal anti-inflammatory drug with pain- and fever-relieving properties, currently marketed in the sodium salt form to overcome solubility problems; however, alternative solutions for improving its solubility across all pH values are desirable. NPX is suitable for cocrystal formation, with hydrogen-bonding possibilities via the COOH group. The crystal structure is presented of a 1:1 cocrystal of NPX with picolinamide as a coformer [systematic name: (S)-2-(6-methoxynaphthalen-2-yl)propanoic acid-pyridine-2-carboxamide (1/1), CHO·CHNO].

Paediatric sedation for imaging is safe and effective in a district general hospital.

Objective: To devise a safe and effective sedation protocol for imaging paediatric patients in a small district general hospital (DGH).

Methods: Chloral hydrate, alimemazine and learned best practice were used for imaging 105 children between January 2013 and May 2015. We retrospectively reviewed case notes for this time period to establish rates of successful sedation and adverse events.