DESIGN, SYNTHESIS, ANTI-CANCER ACTIVITY, AND MOLECULAR DOCKING STUDIES OF LIGNIN-PYRROLE DERIVATIVES AS A JAK3 INHIBITOR

Objectives: The aim of the study was to predict the interaction patterns between poly (ADP-ribose) polymerase (PARP), vascular endothelial growth factor receptor (VEGFR1), and Janus kinase 3 (JAK3) with lignin-pyrrole derivatives using molecular docking studies. In vitro anti-cancer activity of lignin-pyrrole derivatives on HeLa cells. Methods: The key proteins such as PARP, Rad18, VEGFR1, JAK3, alpha-beta tubulin, SarA, Rad6, VEGFR2, leukocyte type core 2 beta 1, 6-N-acetylglucosaminyltransferase,and epidermal growth factor receptor kinase domain were retrieved from the protein data bank. The effect of compounds on cell proliferation of HeLa cells was determined by MTT assay. The cell was treated with or without compound and was incubated for 48 h. Results: The cytotoxicity assay was performed for the initial screening of lignin-pyrrole derivatives. Among the tested molecules, compound 4b emerged to be potent against HeLa cells at lower concentrations. Conclusion: Molecular docking studies revealed that the screened compounds are found to be good PARP, VEGFR1, and JAK3 inhibitors. In vitro screening proved that the compounds can be good antiproliferative agents.