In silico analysis of harmine anti-tomural activity against p53 through molecular docking approach

Farzaneh Nobakht,1,* Hassan mohabatkar,2

1. Department of Microbial Biotechnology, University of Isfahan, Isfahan, Iran
2. Department of Microbial Biotechnology, University of Isfahan, Isfahan, Iran



Cancer remains one of the most important causes of mortality worldwide. treatments such as chemotherapy can put patients under a lot of strain and further damage their health. therefore, there is a focus on using alternative treatments and therapies against cancer. natural therapies, such as the use of plant-derived compounds in cancer treatment, are considered to reduce adverse side effects compared to current treatments such as chemotherapy, radiotherapy and chemically derived drugs. peganum harmala commonly known as syrian rue is a widely used medicinal plant from the family nitrariaceae. some of the reported pharmacological effects of p. harmala may be attributed to its β-carboline alkaloids, mostly harmine. the fundamentals of structure-based drug designing rely on protein-ligand interactions, which play a significant role to development of potential drugs. in this study, in-silico strategy was adopted to show anti-tumoral activity of harmine against p53 that play a vital role in lung cancer pathogencity.


3d structure of p53 generated by swiss-model showed 65.81% sequence identity with 3q05.1 and z-score of -0.14. molecular docking was performed by autodock4, using ligand harmine retrieved form pubchem compound database available at ncbi.


Blind docking revealed that p53 involves glu186 as the most interacting residue. the free energy of protein-ligand binding interactions was -6.04 that showed anti-tumoral activity of this ligand.


It is assumed that this study will play a contribution to design potential drug inhibitor by utilizing most interactive residue information with harmine ligand to restrain the interaction between p53 pathways and epidermal growth pathways. structural based receptor-ligand interactions likely to be used against anti-cancer therapy.


P53, harmine, lung cancer, molecular docking,