Potential of Active Compounds in Water Hyacinth Leaves (Eichhornia crassipes) as Candidates for Leukemia Drugs: An In silico Approach

Abstract

Introduction — Leukemia is a major hematological malignancy with high mortality, particularly in pediatric populations. Conventional chemotherapy is often associated with severe side effects, creating an urgent need for safer and more selective therapeutic alternatives. Computational drug discovery offers an efficient strategy to identify potential bioactive compounds from natural resources. This study investigates active compounds derived from water hyacinth leaves (Eichhornia crassipes) as potential leukemia drug candidates using an in silico molecular docking approach.

Methods — A computational workflow was applied, including literature-based compound identification, molecular structure retrieval and preparation, target protein selection, and molecular docking analysis. Fms-related tyrosine kinase 3 (FLT3) was selected as the target protein for acute leukemia, while transforming growth factor beta receptor (TGF-βR) was used for chronic leukemia. Docking simulations were conducted to evaluate binding affinities and binding site similarities between test compounds and reference inhibitors.

Results — Ethyl 9,12,15-octadecatrienoate demonstrated a favorable interaction with FLT3, with a binding affinity of −7.2 kcal/mol and a binding site similarity of 88.89%. For TGF-βR, stigmasterol, dibutyl phthalate, and phytol showed notable interactions, with binding affinities of −9.4, −7.2, and −7.1 kcal/mol, respectively, and binding similarity values ranging from 62.5% to 75%.

Conclusion — Several active compounds from water hyacinth leaves exhibit promising interactions with leukemia-associated target proteins. These findings highlight the potential of natural bioactive compounds as alternative leukemia drug candidates and confirm the usefulness of in silico approaches for early-stage drug discovery, although further experimental validation is required.