Comparative binding mode of organophosphates, pyrethroids against modelled structures of acetylcholinesterase and alpha amylase in Blattella germanica

Abstract

The majority of the human health sufferings and economical depletion worldwide is caused due to the pests and Blattella germanica (German cockroaches) being one among them. These are a reason for causing allergic reactions, including asthma and allergic rhinitis. In the present study, in silico analysis of potential pesticides among the organophosphate–monochrotophos and pyrethroids-fenvalerate, cypermethrin which acts against these pest by inhibiting the metabolic enzymes. In this pursuit, we performed homology modeling and docking studies against validate drug targets, Alpha amylase (α amylase) and acetyl cholinesterase(AChE) that are essential enzymes for the pest metabolism. Docking analysis revealed monochrotophos to be the potential pesticide against acetylcholinesterase with a highest E_score of -14.4365 while it showed a score of -9.9768 with α- amylase. However, fenvalerate showedrnan E_scores of -10.4656 and -11.2168 with α- amylase and acetylcholinesterase where as cypermethrin did not show any hydrogen bond interactions with both the drug targets.