有机磷降解酶的酶学性质及计算：对战修复技术和农药的有效方法

Title:Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides

Volume: 23 Issue: 10

Author(s): Teodorico C. Ramalho, Alexandre A. de Castro, Daniela R. Silva, Maria Cristina Silva, Tanos C. C. Franca, Brian J. Bennion and Kamil Kuca

Affiliation:

关键词: 计算方法，生物修复，有机磷农药解毒，战剂，农药，分子对接，分子动力学，量子力学，量子力学/分子力学。

摘要: The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and help in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research.

Cite this article as:

Teodorico C. Ramalho, Alexandre A. de Castro, Daniela R. Silva, Maria Cristina Silva, Tanos C. C. Franca, Brian J. Bennion and Kamil Kuca , Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides, Current Medicinal Chemistry 2016; 23 (10) . https://dx.doi.org/10.2174/0929867323666160222113504