New discoveries in chemical research and development in 2021. Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals. In an article, author is de Sousa, Ana Carolina C., once mentioned the application of 421-85-2, Product Details of 421-85-2, Name is Trifluoromethanesulfonamide, molecular formula is CH2F3NO2S, molecular weight is 149.09, MDL number is MFCD00068714, category is benzoxazole. Now introduce a scientific discovery about this category.
Malaria remains a major public health problem. With the loss of antimalarials to resistance, the malaria burden will likely continue for decades. New antimalarial scaffolds are crucial to avoid cross-resistance. Here, we present the first structure based virtual screening using the beta-haematin crystal as a target for new inhibitor scaffolds by applying a docking method. The ZINC15 database was searched for compounds with high binding affinity with the surface of the beta-haematin crystal using the PyRx Virtual Screening Tool. Top-ranked compounds predicted to interact with beta-haematin were submitted to a second screen applying in silico toxicity and drug-likeness predictions using Osiris DataWarrior. Fifteen compounds were purchased for experimental testing. An NP-40 mediated beta-haematin inhibition assay and parasite growth inhibition activity assay were performed. The benzoxazole moiety was found to be a promising scaffold for further development, showing intraparasitic haemozoin inhibition using a cellular haem fractionation assay causing a decrease in haemozoin in a dose dependent manner with a corresponding increase in exchangeable haem. A beta-haematin inhibition hit rate of 73% was found, a large enrichment over random screening, demonstrating that virtual screening can be a useful and cost-effective approach in the search for new haemozoin inhibiting antimalarials.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about 421-85-2. Product Details of 421-85-2.
Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem