Molecular docking and other parameter analysis of Limonene and Zerumbone compounds as target of Notch pathway: Feasible remedies for Breast Carcinoma

Abstract

Background: Presently, a novel antagonist against Gamma-secretase is being designed and applied to inhibit breast carcinoma. Protein-ligand interaction plays a major role in the identification of the possible mechanism for the pharmacological action. The involvement of Gamma-secretase remains an important target for anticancer drug development as its activation induces apoptosis in breast cancer cells.

Objective: The aim is to identify the best candidate from the plants of Tridax procumbens which binds with the Gamma secretase, target of the Notch pathway by computational approach.

Materials and methods: The reported phytoconstituents such as limonene and zerumbone present in the plant, Tridax procumbens were docked with the target of Notch pathway such as gamma secretase. Structures of phytoconstituents were prepared using SwissDock and converted into its 3D PDB structure and minimized using Discovery Studio client 2.5. The target protein, Gamma secretase was retrieved from RCSB PDB.

Results: The docking results revealed promising inhibitory potential of Limonene and Zerumbone against Gamma-secretase with binding energy of -6.12 kcal/mole and -6.83 kcal/mole respectively as compared to its known standard drug used doxorubicin having binding energy of -6.68 kcal/mol.

Conclusion: Obtained results propose Limonene and Zerumbone have significant binding energy on the selected target that is gamma secretase. Hence, this compound bears outstanding potential against breast carcinoma and has to be taken up for experimental work against breast carcinoma.