Abstract
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.
Keywords: Computational methods, bioremediation, organophosphates detoxification, warfare agents, pesticides, molecular docking, molecular dynamics simulations, quantum mechanics, QM/MM.
Current Medicinal Chemistry
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:
Keywords: Computational methods, bioremediation, organophosphates detoxification, warfare agents, pesticides, molecular docking, molecular dynamics simulations, quantum mechanics, QM/MM.
Abstract: 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.
Export Options
About this article
Cite this article as:
C. Ramalho Teodorico, A. de Castro Alexandre, R. Silva Daniela, Cristina Silva Maria, C. C. Franca Tanos, J. Bennion Brian and Kuca Kamil, 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
DOI https://dx.doi.org/10.2174/0929867323666160222113504 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
Call for Papers in Thematic Issues
Advances in Medicinal Chemistry: From Cancer to Chronic Diseases.
The broad spectrum of the issue will provide a comprehensive overview of emerging trends, novel therapeutic interventions, and translational insights that impact modern medicine. The primary focus will be diseases of global concern, including cancer, chronic pain, metabolic disorders, and autoimmune conditions, providing a broad overview of the advancements in ...read more
Approaches to the treatment of chronic inflammation
Chronic inflammation is a hallmark of numerous diseases, significantly impacting global health. Although chronic inflammation is a hot topic, not much has been written about approaches to its treatment. This thematic issue aims to showcase the latest advancements in chronic inflammation treatment and foster discussion on future directions in this ...read more
Cellular and Molecular Mechanisms of Non-Infectious Inflammatory Diseases: Focus on Clinical Implications
The Special Issue covers the results of the studies on cellular and molecular mechanisms of non-infectious inflammatory diseases, in particular, autoimmune rheumatic diseases, atherosclerotic cardiovascular disease and other age-related disorders such as type II diabetes, cancer, neurodegenerative disorders, etc. Review and research articles as well as methodology papers that summarize ...read more
Chalcogen-modified nucleic acid analogues
Chalcogen-modified nucleosides, nucleotides and oligonucleotides have been of great interest to scientific research for many years. The replacement of oxygen in the nucleobase, sugar or phosphate backbone by chalcogen atoms (sulfur, selenium, tellurium) gives these biomolecules unique properties resulting from their altered physical and chemical properties. The continuing interest in ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Immunopotentiation for Bacterial Biodefense
Current Topics in Medicinal Chemistry T Cell Cytokine Production in Childhood Asthma
Current Respiratory Medicine Reviews QSAR Based Design of New Antitubercular Compounds: Improved Isoniazid Derivatives Against Multidrug-Resistant TB
Current Pharmaceutical Design Computational Overview of Mycobacterial Thymidine Monophosphate Kinase
Current Pharmaceutical Design Evidence for Conservative Treatment of Adolescent Idiopathic Scoliosis – Update 2015 (Mini-Review)
Current Pediatric Reviews Ascorbic Acid and Gene Expression: Another Example of Regulation of Gene Expression by Small Molecules?
Current Genomics In vitro Synthesis, Structure Elucidation, and Antioxidant Properties of Platinum(IV)-hydrazide Complexes: Molecular Modeling of Free- Hydrazides Suggested as Potent Lipoxygenase Inhibitor
Medicinal Chemistry Tolerance Induction by Gene Transfer to Lymphocytes
Current Gene Therapy Short-Term Transfer of Knowledge Assessment in the Military International HIV Training Program (MIHTP)
Current HIV Research <i>In silico</i> Modeling of Antimalarial Protein Kinase Inhibitors
Letters in Drug Design & Discovery A Review on Extraction, Synthesis and Anticancer Activity of Betulinic Acid
Current Bioactive Compounds Divergent Behavior of the Reactions Between 1,2-Diaza-1,3-dienes and 2,5- Dioxoimidazolidin-4-ylidene-succinates
Current Organic Synthesis Antiretroviral Treatment as Prevention: Impact of the ‘Test and Treat’ Strategy on the Tuberculosis Epidemic
Current HIV Research Isoprenoid Biosynthesis of the Apicoplast as Drug Target
Current Drug Targets Patent Selections
Current Biomarkers (Discontinued) Reverse Pharmacognosy: Another Way to Harness the Generosity of Nature
Current Pharmaceutical Design The Diagnosis of Drug-Induced Liver Disease
Current Clinical Pharmacology Accessing Highly-Halogenated Flavanones Using Protic Ionic Liquids and Microwave Irradiation
Current Organic Chemistry Randomised Trials in Surgery: The Burden of Evidence
Reviews on Recent Clinical Trials Molecular Approach to Targeted Therapy for Multiple Sclerosis
CNS & Neurological Disorders - Drug Targets