Novel indolo [3,2-c]isoquinoline-5-one-6-yl [1,2,4]triazolo [3,4-b] [1,3,4]thiadiazole analogues: Design, synthesis, anticancer activity, docking with SARS-CoV-2 Omicron protease and MESP/TD-DFT approaches.

ABSTRACT: Indoloisoquinoline derivatives are associated with varieties of biological and pharmacological properties. Therefore, we herein reported the synthesis of novel series of indolo [3,2-c]isoquinoline incorporated with [1,2,4]triazolo [3,4-b] [1,3,4]thiadiazole moieties. Spectroscopic methods were used to determine the chemical structures of these molecules. Whereas, the B3LYP functional with the def2-SVP basis set were used to improve TD-DFT geometries and solvent effects. Investigations, which are directly connected to the optical spectra (absorption and emission) of molecules. These findings reveals that the compound 3d-f with a strong electron acceptor NO₂ exhibited UV-visible spectra peaks to near infrared (NIR) range in solvents. Compound 3e exhibited a lowest ∆E

SUBMITTER: Verma VA 

PROVIDER: S-EPMC9749848 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature