Synthesis, biological application, and computational study of a thymol-based molecule

Abstract

A thymol-based molecule was synthesized and characterized. The anti-proliferative activity of molecule 4 was tested in vitro in three cancer cell lines and a healthy human cell line. The results showed that this molecule had cytotoxic effects on the human cell lines studied. Images of the cells were taken using the Leica inverted microscope. Molecular docking, molecular dynamics simulation, density functional theory calculations, and computational pharmacokinetics analysis of molecule 4 were carried out. The binding mode of the molecule with ABL1 was revealed through molecular docking. The stability of the complexes procured from the docking was assessed through molecular dynamics simulation. The computational analysis revealed that the antiproliferative effect of molecule 4 on the cancer cell lines might result from its potential to inhibit ABL1. In addition, molecule 4 was found to have ideal pharmacokinetic properties to be used as a drug candidate molecule. Hence, the experimental and computational studies indicated its derivatives might have promising antiproliferative activity.

GRAPHICAL ABSTRACT

Keywords:

• Antiproliferative activity
• DFT
• MD simulation
• molecular docking
• thymol