Targeting RelB cancer associated protein by using bioactive compounds from naturally growing Chamaedorea seifrizii: in silico and in vitro validation.

The bamboo plant Chamaedorea seifrizii is mostly used for its aesthetic qualities and air-purifying capabilities. The purpose of this study was to chemically profile and assesses the in-vitro anti-cancer properties of acetone extracts of Chamaedorea seifrizii's auxiliary inflorescence and fruits. Molecular dynamics modelling in conjunction with in silico research was also used to determine how certain components interacted with anticancer responses. The bioactive substances in fruit extracts and accessory inflorescence were identified with a gas chromatography-flame ionization detector (GC-FID). HeLa cancer cell line was used in anticancer investigations employing the MTT assay. GC-FID revealed phenethyl cinnamate (45%) and nezukol (10%) as major compounds in the auxiliary inflorescence and fruits extracts, respectively. Docking analysis revealed affirmative affinity of selected compounds with RelB receptors. With RelB receptor, docking score of phenethyl cinnamate and nezukol was - 8.3 and - 7.1 kJ/mol, respectively. The findings of the interaction studies indicated that the receptor-ligand complexes contain hydrogen bonding, alkyl bonding, and sigma interactions. The stability of best docked complexes (RelB-ligands) was further confirmed by post-MD analysis, as seen by the RMSD values. MM-PBSA analysis revealed best docked structures with binding free energy of 168 kJ mol-1. Both bioactive compounds possess good pharmacokinetic properties as evidenced by ADMET/PASS study. Cytotoxicity studies further validated the in silico findings as the viability of HeLa cell lines reduced to 68% and 14% with Chamaedorea seifrizii's auxiliary inflorescence and fruits extracts, respectively. Chamaedorea seifrizii may be utilized to create new herbal cures for a variety of ailments, which might lead to the creation of innovative medications that have pharmacological and anticancer activities.