Graphical abstract We report the in silico studies and ultrasound assisted Cu-catalyzed synthesis of 3-alkynyl substituted 2-chloroquinoxaline derivatives as potential ligands for N-protein of SARS-CoV-2.

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In view of remarkable biological properties including anticancer activities of N-aryl pyrazoles we have explored N-(2-methoxyphenyl) substituted pyrazoles and related derivatives as potential cytotoxic agents. In silico methods were adopted to understand/predict the biochemical and physiological effects, toxicity, and biological profiles of these compounds thereby assessing the potential drug-likeness of the hit molecule. The target compounds were conveniently prepared via a sonochemical method involving the CÀ N bond forming reactions in the presence of CuI in DMSO. A library of N-aryl pyrazole derivatives were synthesized via coupling of iodoarenes with pyrazole whereas the use of other N-heteroarene such as imidazole and pyrrole in place of pyrazole afforded the corresponding product. The in vitro evaluation of all these compounds was carried out against MDAMB-231 and MCF-7 cell lines and subsequently against SIRT1. The pyrazole derivative 3 c showed encouraging growth inhibition of both MDAMB-231 and MCF-7 cell lines (59 and 48 % at 10 μM, respectively) and inhibition of SIRT1 (IC 50 ∼ 6.21 � 0.42 μM) in vitro. The molecular docking studies suggested H-bonding (involving OMe group), Van der Waals and hydrophobic interactions of 3 c with important amino acid residues in the catalytic domain of SIRT1. Overall, cell-based as well as enzyme assay, molecular modelling, in silico ADME/TOX prediction and in vitro stability studies suggested 3 c as a potential hit molecule.

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