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| Title: | DEVELOPMENT OF ARTIFICIAL OLIGOPEPTIDES AS BIOMIMETIC RECEPTORS FOR CARBAMATE AND ORGANOPHOSPHATE PESTICIDES USING A COMPUTATIONAL APPROACH | |
| DOI No: | 10.1142/9789812701770_0008 | |
| Source: | SENSORS AND MICROSYSTEMS (pp 44-49) | |
| Author(s): | M. MASCINI
Università di Teramo, Dipartimento di Scienze degli Alimenti, 64023 Teramo, Italy M. DEL CARLO Università di Teramo, Dipartimento di Scienze degli Alimenti, 64023 Teramo, Italy D. COMPAGNONE Università di Teramo, Dipartimento di Scienze degli Alimenti, 64023 Teramo, Italy |
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| Abstract: | This study represent the first step to develop bio-mimicking receptors for the development of affinity sensors for carbamate (CM) and organophosphate (OP) pesticides. Our approach relies on the design and development of artificial oligopeptides as a mimic of the acetylcholinesterase (AChE) enzyme binding site. Both the classes of pesticide (CM and OP) have been designed and their affinity toward the AChE active site were tested by a computational approach (GOLD©, Genetic Optimisation for Ligand Docking software). The binding energy and the three-dimensional structure of the complex between CM/OP pesticides and the AChE active site was first studied. All the pesticides gave a good interaction versus the AChE. In particular a strong interaction was obtained versus the isoindole organothiophosphate Dialifos (276,4 kJ/mol) but also with the benzothiopyran organothiophosphate Thicrofos (272,6 kJ/mol). Consequently a series of tetrapeptides have been designed and their affinity toward pesticides was tested by using Leapfrog® algorithm a module from Sybyl® Sofware. Good results were obtained with the tetrapeptide having the structure His-Glu-Pro-Ser (188,0 kJ/mol versus the oxime carbamate Aldicarb) and with the tetrapeptide His-Gly-Ser-Ala (165,1kJ/mol versus the organophosphate Dichlorvos). | |
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