Synthesis, anticancer activity, molecular docking and molecular dynamics studies of some pyrazole–chalcone hybrids

Abstract

Four new hybrid compounds (H1–H4) bearing pyrazole (S1 and S2) and chalcone (P1 and P2) fragments were synthesized and characterized. Compounds were assayed for their ability to inhibit the proliferation of human lung (A549) and colon (Caco-2) cancer cell lines. Besides, toxicity against normal cells was determined using the human umbilical vein endothelial cells (HUVEC). In silico molecular docking, molecular dynamics (MD) simulation and absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were carried out to predict the binding modes, protein stability, drug-likeness and toxicity of the reported compounds. The in vitro anticancer activity of the tested compounds revealed dose-dependent cell-specific cytotoxicity. In silico studies revealed that the compounds have a good binding affinity, possess appropriate drug-likeness properties and have low toxicity profiles.

Communicated by Ramaswamy H. Sarma

Keywords:

• Anticancer
• chalcone
• molecular dynamics simulation
• pyrazole aldehydes
• viability
• toxicity

Disclosure Statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This research has been funded by Scientific Research Deanship at University of Ha’il-Saudi Arabia through project number GR-22 038.