Lonidamine-1,3,4-oxadiazole derivatives with antiproliferative effects on HCT116 colon cancer cell lines: biological evaluation, ADMET, and computational studies
Abstract
value of 12.91 ± 1.58 µM, thereby making it the most effective among the compounds tested. This compound induces apoptosis, as evidenced by Hoechst/PI double staining, and mitigates cell migration, demonstrating its antiproliferative and antimigratory capabilities. Molecular docking, dynamics simulations, and DFT studies helped clarify the structure-activity relationship (SAR) and mechanisms of action. ADME and toxicity predictions also supported its drug-like properties. SAR analysis identified key substituents influencing activity, guiding further optimization. Overall, compound (7d) appears to be a promising candidate for colon cancer therapy, though additional studies are necessary to assess its clinical potential. These findings could be used for designing novel cancer therapeutic or preventive LND-derived agents.
Fields of Study & Subjects
Synthesis and biological activity
Computational Drug Discovery Methods
Quinazolinone synthesis and applications
Publication details
- Journal / source
- RSC Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 16
- Issue
- 15
- Pages
- 13624–13643
- Publication date
- 1 January 2026
- Language
- EN