Integrating structure-guided and fragment-based inhibitor design to combat bedaquiline resistant : a molecular dynamics study.

The first FDA approved, MDR-TB inhibitory drug bedaquiline (BDQ), entraps the c-ring of the proton-translocating F region of enzyme ATP synthase of , thus obstructing successive ATP production. Present-day BDQ-resistance has been associated with cardiotoxicity and mutation(s) in the atpE gene encoding the c subunit of ATP synthase (ATPc) generating five distinct ATPc mutants: Ala63→Pro, Ile66→Met, Asp28→Gly, Asp28→Val and Glu61→Asp. We created three discrete libraries, first by repurposing bedaquiline via scaffold hopping approach, second one having natural plant compounds and the third being experimentally derived analogues of BDQ to identify one drug candidate that can inhibit ATPc activity more efficiently with less toxic properties.

Thermogravimetric analysis of commercial tungsten molecular precursors for vapor phase deposition processes.

Thin films and coatings based on Group 6 metal tungsten (W) have garnered intense interest for applications including catalysis, lubrication, and solar energy. Due to its selectivity and conformality, atomic layer deposition (ALD) has emerged as a key route towards oxides, dichalcogenides, and elemental metal films of W. A key component of the ALD process is the appropriate selection of molecular precursors.

Electroredox N-Heterocyclic Carbene-Catalyzed Enantioselective (3 + 3) Annulation of Enals with 2-Naphthols.

Developing asymmetric transformations using electroredox and N-heterocyclic carbene (NHC)-catalyzed radical pathways is still desirable and challenging. Herein, we report an iodide-promoted β-carbon activation (LUMO-lowering process) of enals via electroredox carbene catalysis coupled with a hydrogen evolution reaction (HER). This strategy offers an environmentally friendly and sustainable route for rapidly assembling synthetically useful chiral naphthopyran-3-one in good to excellent yield and enantioselectivity using traceless electrons as inexpensive and greener oxidants.

Economic evaluation of an adjunctive intraocular and peri-ocular steroid vitreoretinal surgery for open globe trauma: Cost-effectiveness of the ASCOT randomised controlled trial.

Background: In the United Kingdom, it is estimated that 5,000 patients sustain eye injuries or ocular trauma requiring hospital admission annually, of which 250 patients will be permanently blinded. This study explores the cost-effectiveness of Adjunctive Steroid Combination in Ocular Trauma (ASCOT) given during surgery versus standard treatment in vitreoretinal surgery in patients with open globe trauma.

Methods: This economic evaluation was embedded alongside the ASCOT RCT (ClinicalTrials.