An in silico approach to study the interaction of BHA with selected steroid hormone receptors and investigating it’s agonistic and antagonistic properties


Antioxidant food additives were routinely used for increasing the keeping quality of packaged food items. Butylated Hydroxyanisole (BHA) is one of the most widely used synthetic phenolic antioxidants of such kind. Although quantity of antioxidants in packaged eatables and admissible daily intake (ADI) per person per day are limited by laws, the urbanisation and changes in lifestyle has cross these limits. Although studies on BHA has been carried out, there exists a great deal of uncertainty about the exact molecular mechanism of interaction of BHA with various receptors in the body. Since earlier reports suggested BHA plausibly interferes with reproductive system development, we opted docking of critical receptors of endogenous hormones controlling growth and development of reproductive system with BHA. Nuclear receptors of estrogen (ER), androgen (AR) and progesterone (PR) were selected for this purpose. This manuscript describes the comparison of binding pattern of BHA towards AR, ER and PR along with their agonists and antagonist. Lamarckian Genetic Algorithm of AutoDock 4.0 was used for analysing the mode of binding of ligands with the receptors. It is evident form the docking studies that, BHA exhibited similar binding pattern` with antagonists of AR and agonists of ER. But the interaction of BHA with PR was not compatible with either agonists or antagonists. The docking patterns produced could reliably demonstrate the interactions of BHA with selected receptors and also predict its possible agonistic and antagonistic action.

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We would like to acknowledge University Grands Commission (UGC) for providing JRF fellowship.


Subin Balachandran receives Junior Research Fellowship (JRF) Ref. No.:908/(CSIR-UGC NET JUNE 2018) from University Grands Commission (UGC), New Delhi, India.

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Balachandran, S., Binitha, R.N. An in silico approach to study the interaction of BHA with selected steroid hormone receptors and investigating it’s agonistic and antagonistic properties. In Silico Pharmacol. 9, 16 (2021).

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  • Agonists
  • Antagonists
  • Antioxidant
  • BHA
  • Molecular docking