Amit Kumar Sharma, RK Tiwari, MS Gaur
Pesticides Research & Sensors Laboratory, Department of Physics Hindustan College of Science and Technology, Farah, Mathura-281122 (U.P.), India.


The different computational methods are available for chemical characterization. The discussion here focuses on toxicity prediction, which uses physical and chemical properties to predict the biologic activity and potential of the pesticides in human proteins. Pesticide is a general term for substances, which are used to poison pests (weeds, insects, molds, rodents etc.). The pesticides most acutely dangerous to humans and have been popular with farmers because of their widespread availability, simplicity in application, efficacy and economic returns. But they also have huge environmental costs 1. The different metabolic and physiological proteins which inhibited by the exposure of pesticides in human are dermal layers, inhalation, eyes and oral The crystal structures of five different proteins like PDBIDs: 3LII, 3NXU, 4GTU, 2XJ1 and 1YXA in H. sapiens which showed good overall structural quality and validated by using PROCHECK, ERRAT plot and ProSA program 2. Active site and their involved residues are predicted through Pocket finder and CASTp server. The global energy is found maximum for amitraz (-48.91 with AChE in [Figure 1]) which defines the more toxic nature and leaves the harmful effects on human and others comparative data is shown in [Table 1]. Read more…

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