Identification and Conformation of Bromadiolone Using HPLC and Molecular Dynamics Simulations

Abstract :

Rodenticides of warfarin group are mainly consisting of bromadiolone(3-(3-(4′-bromobiphenyl-4-yl)-3-hydroxy-1-phenylpropyl)-4-hydroxycoumarin), 3-bromofuran, zinc phosphide etc., having different chemical composition which are frequently used for attempting suicide, perpetrating homicide, accidental inhalation of human being while baiting rats, birds, rabbits in agricultural fields. Bromadiolone, strong and long-acting rodenticide, having anticoagulant properties and also acting as antagonist by disrupting the normal blood clotting mechanisms to vitamin-K, required for blood clotting, and increasing the bleeding tendency in rodents has been taken for finding its reaction mechanisms with different solvent media. The main symptoms of the bromadiolone rodenticides are dizziness, unsteady gait, and abnormal behavior. In the present study, we focused to determine the presence of Bromadiolone in ppm level using HPLC, the reaction mechanism of functional groups (ketone, alcohol, phenol) present in the bromadiolone under the solvent media such as H2O and HCl. The software, Avogadro, has been used to dynamically simulate the Bromadiolone for calculating its optimum energy and to conform the molecular structure under the influence of the water molecule. The reaction mechanism of functional groups in the bromadiolonecombined with the MD simulations may through light to reveal the enzymes activity in damaging the central nervous system which led to fatal.