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A pandemic of acute respiratory disease known as "coronavirus disease 2019" (COVID-19) has been caused by coronavirus 2 (SARS-CoV-2), a highly transmissible and pathogenic coronavirus that first appeared in late 2019. This disease poses a hazard to public health and safety. A series of novel benzimidazolylisoxazoles have been synthesized from 1,2-diaminobenzene and lactic acid. It is expected that they will exhibit a wide range of biological activities. Synthesised compounds have been characterised by FT-IR, ¹H NMR and mass spectroscopy. Docking studies have also been carried out by using PyRx and visualized by PyMoL software. Molecular properties and bioactivity of the compounds have been predicted using molinspiration online software. Anti-oxidant activities of the synthesised compounds have been determined using DPPH scavenging assay. [ABSTRACT FROM AUTHOR]

The 3-(2-alkylaminothiazol-5-oyl)pyridines were synthesized and characterized by different physicochemical techniques such as IR, 1H NMR, MS, electronic parameters etc. Geometrical and electronic properties of 3-(2-alkylaminothiazol-5-oyl)pyridines derivatives was computed theoretically using B3LYP/6-31G (d, p) basis sets. The energy gap between HOMO and LUMO explained the charge transfer within the molecule. The optimized structures of all the derived compound shows that in-plane and out of a plane in the molecule. All the compounds exhibited good docking scores against 4mmh liver cancer. The antioxidant study also evaluated excellent IC50 value. It shows the best inhibitory concentration against breast cancer. Among the 3-(2-alkylaminothiazol-5-oyl)pyridines, compound 6a was highly active on the MDA-MB-231 breast cancer cell line. [ABSTRACT FROM AUTHOR]