Computational Toxicology Studies of Chemical Compounds Released from Firecrackers

Abstract

Customary firework burning during different festivals and occasions have been reported from different parts of the world. The pollutants emitted from fireworks exert toxicological effects on human health and the environment. A virtual study was performed to assess the extent of binding of sixteen important components of fireworks including Al2O3 , Ba(NO3 )2 , C6H6 , CO, Ethylbenzene (C8H10) Fe2O3 .H2O, KClO3 , KClO4 , KNO3 , Na2C2O4, NH3 , NO, o-Xylene (C8H10), SO2 , Sr(NO3 )2 and Toluene (C7H8 ) with human superoxide dismutase (SOD), human serum albumin (HSA), and estrogen related receptor gamma (ERR-gamma) proteins. AutoDock 4.2.6 was employed to perform rigid docking. Against HSA, NH3 exhibited the least binding energy i.e. -5.19 kcal/mol. Against ERR-gamma, Al2O3 showed the least binding energy i.e., -4.08 kcal/mol. With SOD, ethylbenzene exhibited binding energy of -4.62 kcal/mol. A molecular dynamics simulation of 10 ns was performed on the ERR-gamma-o-xylene complex at 300K at the molecular mechanics level using GROMACS 5.1.2., showing conformational changes within the protein due to the o-xylene binding. The average Root Mean Square Fluctuation of the complex was 0.0821 nm. The results can be further elaborated and may guide future research for the intervention of protein targets for chemical toxins.