Oxadiazole Derivatives As Promising Anti Breast Cancer Agents: A Computational Study Of Molecular Docking And Pharmacokinetic Parameters
DOI:
https://doi.org/10.64252/qrhe4786Keywords:
Oxadiazoles, VEGFR, Molecular docking, Druglikeness, MCF-7 cell lines, Anti-breast cancer activity.Abstract
Cancer continues to be one of the foremost causes of death globally, influenced by a combination of genetic and environmental elements. In women, breast cancer is among the most prevalent and lethal types. This study investigated the antibreast cancer properties of oxadiazole derivatives.
4, 5-disubstituted 1, 3, 4-Oxadiazole derivatives were synthesized and evaluated for their anti-breast cancer effects on VEGFR-2, using the protein 3VHK. The ADME and drug-likeness assessments demonstrated that all compounds exhibit favorable pharmacokinetic characteristics.
All the compounds showed a strong affinity for the enzyme. The new derivatives were authenticated through FT-IR, 1 H-NMR, and LCMS analyses. Each of the derivatives displayed impressive docking scores between -8.6 and -9.5, which were assessed against the reference standard lenvatinib, which had a docking score of -7.7.
In vitro experiments were conducted to further explore the lead candidate's effectiveness against MCF-7 cell lines, with a positive control of lenvatinib. Nearly all derivatives exhibited more encouraging activity against the VEGFR enzyme.
