An in silico Investigation of Dicholorodiphenyltrichloroethane (DDT) as a Potential Endocrine Disrupting Chemical

Abstract

This study aimed at investigating the endocrine disruption tendency of the isomers and derivatives of DDTs in silico through the methodology and instrumentality of molecular docking and online softwares, appropriate ligands and receptors were selected from online bioinformatics database. The result shows that the derivatives of Estrogen receptor beta (1QKM) such as Dichlorodiphenyldichloroethylene (o,p'_DDE) (-8.1077), Dichlorodiphenyldichloroethane (m,p'_DDD) (-7.5605), Dichlorodiphenyldichloroethane (p,p'_ DDD or Rhothane) (-7.4761) had higher binding energy relative to the parent molecule Dichlorodiphenyltrichloroethane (o, o’-DDT) (-5.9572) and also as compared to the control, Genistein (-8.0746) and Bisphenol A ( -6.5464), Methoxychlor (-7.8910). For its derivatives of Estrogen receptor alpha (17xR); Dichlorodiphenyltrichloroethane (o,o'_DDT) (-7.76949), Dichlorodiphenyldichloroethylene (o,p'_DDE) (-7.2949) had higher binding energy relative to the parent molecule Dichlorodiphenyltrichloroethane (o, o’-DDT) (-7.7649) and also as compared to the control Dihydrotestosterone (-8.2092), Genistein (-7.1892) and Bisphenol A (-6.8010). For its derivatives of Androgen receptor alpha (2AMA), Dichlorodiphenyldichloroethane (m,p''_DDD) (-7.76949),  had higher binding energy relative to the parent molecule DDT and also as compared to the control Dihydrotestosterone (-6.7349). Since the derivatives had high binding energy which also translates to high affinity, it suggests that they can be potential endocrine disrupting chemicals.