Unraveling the Anti-Cancer Potential of Eichhornia crassipes: An In Silico Analysis of CDK4/6 Inhibition through Drug-Likeness Screening, Molecular Docking, and ADMET Evaluation

Abstract

Objective: This current study utilized in silico approach; drug-likeness screening, molecular docking, protein-ligand interactions analysis, and ADMET evaluation to assess the inhibitory potential of the compounds present in Eichhornia crassipes (water hyacinth) for cancer treatment with the targets CDK4/6. Methods: Computational approach was explored in our investigation. 57 compounds were selected from water hyacinth via literature and were subjected to drug-likeness screening via SwissADME online tool. The Pubchem Identification number (PID), 3D structures, and canonical SMILES of compounds used in this study were retrieved from PubChem server. Three-dimensional structure of CDK4/6 were downloaded from the RCSB Protein Data Bank (PDB). Thereafter, the compounds that passed the screening were further subjected to molecular docking analysis with Schrodinger suite to identify inhibitors with superior binding affinity for CDK4/6. The pharmacokinetic properties of the compounds with higher binding affinity were evaluated with ADMETLab server. Results: As a result, five compounds (CID_5280443, CID_3469, CID_689043, CID_5281691, and CID_10742) and three compounds (CID_5280666, CID_5280343, and CID_5280445) with higher binding affinity than the reference drugs emerged as top therapeutic prospects against CDK4 and 6 respectively. Three drug candidates CID_3469, CID_10742, and CID_689043 showed better ADMET profiles than the control drugs while the remaining five may show equal output. Conclusion: This study revealed 8 hit compounds from water hyacinth with better binding affinity compared to control drugs against CDK4/6 targets. In addition, three drug candidates CID_3469, CID_10742, and CID_689043 showed better ADMET profiles than the control drugs while the remaining five may show equal output. Following extensive experimental testing, these compounds may show potential as a viable cancer treatment.