Identification and Conformation of Bromadiolone Using HPLC and Molecular Dynamics Simulations

Munusamy Baskar

doi:10.47191/ijcsrr/v4-i10-30

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.

Highlights

Rats are among the most destructive type of pests, damaging crops and food material
Rodenticides are vastly used in agricultural as well as in household to get rid of rodents
From the study in the field of Rodenticides, it has been observed that the use of the same for homicidal and suicidal purposes has been increased

Summary

Introduction

Various classes of rodenticides having different chemical composition are available in India for killing these pests and among them, the most common compounds include zinc phosphide, bromafuran, bromethalin and bromadiolone. Bromadiolone is a white to off-white powder. Due to having anticoagulant properties, it acts by disrupting the normal blood clotting mechanisms, causing an increased bleeding tendency in rodents. It acts as antagonist to vitamin-k, which is required for blood clotting. It act by binding to the enzyme vitamin K 2, 3‐epoxide reductase, thereby interrupting the cellular recycling of vitamin K. The synthesis of vitamin K 2, 3‐epoxide reductase takes place in liver which become the main target of the Bromadiolone. Rat liver contains 1–2 mole of enzyme per gram tissue which is a 4-5-fold overcapacity for maintaining effective vitamin K recycling. Its bioavailability is approximately 50% and the minimum plasma concentration is reached approximately 6-9 hr. after ingestion and when ingested with High dose partial thromboplastin times exceed up to 9 weeks[2]

Methods

Results

Conclusion