Quantitative Structure–Activity Relationship Modeling and Docking of Monoterpenes with Insecticidal Activity Against Reticulitermes chinensis Snyder and Drosophila melanogaster

Abstract

The goal of this study was to perform in silico identification of bioinsecticidal potential of 42 monoterpenes against Drosophila melanogaster and Reticulitermes chinensis Snyder. Quantitative structure−activity relationship (QSAR) modeling was performed for both organisms, while docking and molecular dynamics were used only for Drosophila melanogaster. Neryl acetate has the lowest interaction energy (−87 kcal/mol) against active site of acetylcholinesterase, which is comparable to the ones of methiocarb and pirimicarb (−90 kcal/mol) and reported PDB binder 9-(3-iodobenzylamino)-1,2,3,4-tetrahydroacridine (−112.67 kcal/mol). Interaction stability was verified by molecular dynamics simulations and showed that the stability of ACHE active site complexes with three selected terpenes is comparable to the one of the pirimicarb and methiocarb. Overall, our results suggest that pulegone, citronellal, carvacrol, linalyl acetate, neryl acetate, citronellyl acetate, and geranyl acetate may be considered as a potential pesticide candidates.

Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method

“…The addition of substituents will change the unity of a compound, especially its physical/chemical properties. Through the prediction results with the QSAR equation model, it is hoped that compounds that have biological activity as needed will be produced [26].…”

Structure-Based Virtual Screening, Molecular Docking, MolecularDynamics Simulation of VEGF Inhibitors for the Clinical Treatment of Ovarian Cancer

“…The process optimization was performed using the OPLS 2005 force eld algorithm to get all the compound structures in a single le [28][29][30][31][32]. The obtained le was stored in SDF format and applied for docking studies [33][34][35][36][37][38].…”

Fermentation as an Alternative Process for the Development of Bioinsecticides

“…Alcohol acetyltransferase (Atf1p) is the enzyme involved in the esterification process during fermentation, while the old yellow enzyme (Oye2p), a flavoprotein, catalyzes the reduction of geraniol to citronellol [81]. According to Soares-Rodrigues et al [82] linalyl acetate, neryl acetate, citronellyl acetate, and geranyl acetate are excellent biopesticides compounds against Drosophila melanogaster and Reticulitermes chinensi. Limonene isomers are the most abundant monoterpene hydrocarbons found in nature.…”

“…Under certain culture conditions, the (+)-(1R, 2S, 4R)-1-p-menthane-2,8-diol can be obtained from the fermentation of αor β-pinene using different strains of A. niger. The insecticidal properties of terpenes products have been extensively reported [82,84,91].…”