Chapter 13 - In silico approaches for xenobiotic polymers and their degradation mechanism

Abstract

Xenobiotic polymers have been identified as a greater source of concern because they remain persistent in the environment and they have developed a higher level of resistance to degradation. The indiscriminate application of synthetic polymers has resulted in enhanced water and land pollution. This has constituted a menace to the environment as they possess the potential to cause a detrimental effect on nontarget organisms and nutrient cycling as well as a detrimental influence on human health. Hence, there is a need to look for a long-term solution that could be applied for the sustainable management of these anthropogenic activities. The application of conventional bioremediation techniques has several challenges which include their being less effective, costly, and is time-consuming. Moreover, they are not effective most especially for the rejuvenation of the environment and eradication of complex environmental pollutants that remain persistent in the environment. Hence, the application of in silico bioremediation techniques could be applied for the elimination of hazardous compounds and xenobiotic polymers for a safe environment and human health. Therefore, this chapter provides more detailed information on the usage of computational techniques such as molecular dynamics simulation and docking for the catalysis simulation of enzymes during bioremediation of xenobiotic polymers as well as other techniques, like toxicological database and algorithms. Furthermore, relevant facts were provided on the application of numerous in silico techniques and the modes of action involved in the bioremediation and degradation pathways prediction using current resources for these xenobiotic polymers. Comprehensive information was provided on the application of in silico such as lignins, heavy metals, pesticides, halocarbons, herbicides, halocarbons, nitroaromatics, chlorophenols, polychlorinated biphenyls, dioxins, synthetic dyes, synthetic polymers, and alkyl benzyl sulfonates.