Cyanobacterial metabolites as novel potential suppressors of breast cancer: A comparative in silico pharmacological assessment

Abstract

The potent estrogen estradiol (E2) is a factor responsible for stimulating breast cancer. In some genetic and phenotypic cases, it also plays a significant role in disease onset and progression. Today, synthetic cancer drugs are expensive and have side effects when taken for a long time to cure such diseases. Therefore, scientists are trying to find alternative drugs to replace the drugs that pose a serious health burden to humans. Since natural sources have low toxicity and no negative consequences, some unexplored cyanobacterial metabolites were chosen for this study. To identify safe and effective drugs, the current study examined anti-breast cancer drugs using Schrödinger's tools. Finally, usneoidone Z showed remarkable docking scores of −13.421, followed by lyngbyabellin E1 (−12.765), malyngamide R (−12.501) and malyngamide T (−11.372). The notable MM-GBSA values of these metabolites were −76.366, −64.691, −69.482, and −67.289, respectively. These four cyanobacterial metabolites showed remarkable hydrogen bonding, docking scores, and MM-GBSA values better than the phytochemicals identified as potent candidates for breast cancer and the drugs prescribed for breast cancer. In fact, ADMET assessment revealed that these molecules have better water solubility, gut absorption, skin permeability, BBB permeability, CNS permeability, total clearance, etc. In particular, Usneoidone Z was found to have better pharmacological properties for manufacturing as a drug. This is the first report on the drug potential of usneoidone Z, lyngbyabellin E1, malyngamide R and malyngamide T for breast cancer. According to the results, the present study assumes that the therapeutic effects of these metabolites will be stronger than those of phytochemicals and drugs against breast cancer in the clinical phase. Furthermore, the present research could be very useful to accelerate the development of novel anticancer drugs from cyanobacteria. In addition, we hope that this research will be a good source to develop a novel drug with no side effects and at a reasonable cost.

Keywords

Estradiol 17-beta-dehydrogenase 1 / Cyanobacterial metabolites / Plant metabolites / anti-Breast cancer drugs / Molecular docking / MM-GBSA / ADMET

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