In silico analysis
and molecular docking studies of mannich base Lawsone derivatives functionalized
ZnO nanocomposites (LSDs) against BRAF and CDK4 proteins
Krishna Reddy Satish, Nimbegondi Harish M.N.K. and Yelegara Ravikumar Siddappa
Res. J. Biotech.; Vol. 20(4); 94-102;
doi: https://doi.org/10.25303/204rjbt0940102; (2025)
Abstract
Cyclin-dependent kinase 4 (CDK4) is a potent anti-cancer therapeutic target because
of its role in cell proliferation. BRAF is the most important member of the RAF
kinases family. 66% of melanomas and 7% of all cancers have been found to have BRAF
mutations. Therefore, selective inhibition of CDK4 and BRAF may enhance therapeutic
efficacy. The Lawsone derived Mannich base functionalized ZnO nanocomposites (LM@ZnO)
have been successfully synthesized. To apprehend the LM@ZnO as an antitumor agent,
we have performed in silico studies against BRAF and CDK4 proteins.
Molecular docking studies of all LM@ZnO revealed greater binding energy when compared
to the standard drug doxorubicin which displayed -110.6 and -107.212 kcal/mol against
CDK4 and BRAF proteins respectively. This study validates that anticancer efficacy
is not always dependent on antioxidant activity; there could be another mechanism
that leads to cell growth suppression during the cell cycle.
