Docking of potentially bioactive compounds from Schefflera stellata (Geartn.) Baill against Epidermal Growth Factor Receptor in Lung cancer

Abstract

Receptor tyrosine kinase is a large transmembrane protein family that is often deregulated to cause lung cancer. EGFR is a cell membrane receptor that is over-expressed in lung cancer with numerous active mutated genes. Pharmacologically active compounds were purified from methanolic leaf extract of Schefflera stellata (Geartn.) Baill. which shows the potent inhibitory effect on over-expressed EGFRs. FTIR analysis D4 and D5 shows the presence of different functional groups such as carboxylic acids, phenol, amines, alcohols, alkanes, alkenes, aromatics, alkyl halides, esters, aromatic amines, ethers, aliphatic amines, saturated aliphatic compounds with 14 major characteristics peaks of bioactive components. Docking studies were carried out between the EGFR tyrosine kinase and purified bioactive compounds (D4 and D5). Totally 5 bioactive molecules were docked with both wild and mutated EGFR. The 3 ligand molecules were picked out based on their binding energy. Among 3 bioactive molecules 1, 2-benzene dicarboxylic acid, mono (2-Ethylhexyl) ester (CID 20393) was found to be most effective that inhibiting over-expressed EGFR tyrosine kinase. The results confirmed that the purified bioactive compounds of Schefflera stellata (Geartn.) Baill. methanolic leaf extract possessed different bioactive functional constituents and its inhibitory role in binding with the D5 compound in over-expressed EGFR in lung cancer cells using docking studies.