Epidermal Growth Factor Receptor (EGFR) is one of the four members of the Human Epidermal Receptor (HER) family, which is disregulated and over expressed in platinum resistant ovarian cancer. Thus, targeting EGFR receptor along with platinum drugs is one of the major strategies to increase the platinum drug sensitivity. Thats why, in this study, we aimed to investigate the inhibitory activity and binding site analysis of indole-3-carbinol and its active metabolite 3,3'-diindolylmethane by using molecular simulation studies, also metabolic profile had been investigated by SOM prediction. The 3,3'-diindolylmethane showed significant inhibitory activity and binding energy comparing to indole-3-carbinol, also it processed lower toxicity and will undergo aromatic hydroxylation due its high intrinsic activity and Fe accessibility. Though our research study supports previous reports of EGFR inhibition, further in vivo study is necessary for validation of toxicological and pharmacokinetic study. However, the current work tries to address most of the variables in the dynamic drug design process by in silico study in order to boost the potentiality of the selected molecule to serve as good leads in terms of optimum pharmacokinetic and toxicological attributes.
Key words: 3, 3'-diindolylmethane, Indole-3-carbinol, Epidermal Growth Factor Receptor, Molecular simulation, SOM prediction.
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