Several flavanols and flavonoids derivatives identified using UPLC-ESI-MS/MS analysis of the potently cytotoxic MeOH and butanol fractions were investigated by in silico molecular docking simulation to assess their binding to HDAC6 and PDK3 and, consequently, their inhibitory effect on HDAC6 and PDK3 as a potential mechanism of the detected cytotoxicity of a lung cancer cell line. This evidence concerns the gene PDK3 and lung carcinoma.