Identification of potential lead compound from Thuja occidentalis as an inhibitor of FMS-like tyrosine kinase 3 (FLT3) in acute myeloid leukemia through virtual screening

Abstract

The present study focus on the investigation of phytochemicals derived from Thuja occidentalis as potential inhibitors of FMS-like tyrosine kinase 3 (FLT3) in the context of acute myeloid leukemia (AML). The side effects associated with existing chemotherapy drugs have indeed spurred significant interest in the search for natural compounds from plants as alternative treatment options for cancer. Through in silico drug-likeness screening and pharmacokinetics analysis using the SwissADME web server, 25 phytochemicals were selected for further evaluation from the initial pool of 28 compounds. Among these, catechin, beta-eudesmol, and beta-thujaplicin exhibited remarkable binding affinities to FLT3, outperforming the control drug gilteritinib. Additionally, these compounds demonstrated favorable pharmacokinetic profiles and are predicted to have low toxicity, making them promising lead candidates for further studies. Radar plots representing oral bioavailability highlighted that the compounds fall within the optimal range, indicating their ability to be effectively absorbed. Our findings suggest that phytochemicals from Thuja occidentalis hold considerable promise as FLT3 inhibitors. But further experimental validation is required to explore their therapeutic potential.