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.

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 with a strong electron acceptor NO exhibited UV-visible spectra peaks to near infrared (NIR) range in solvents. Compound exhibited a lowest ∆E of 2.28 eV in MeCN. Further, among the newly synthesized compounds 3 and exhibits highest activity against four cell lines with strongest potent cytotoxicity, as contrasted to the control drug (Doxorubicin). Docking experiments revealed that compounds in contrast to and had strong interactions with Asn, Met, Ala,Ala Gln and Gly with a greater binding affinity which are important amino acid residues that play a key role in SARS-CoV-2 Omicron main protease (M) through hydrophobic, hydrogen bonding, Pi-sigma, Pi-sulfur and van der Waals interactions.