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Acaricidal activity, biochemical effects and molecular docking of some monoterpenes against two-spotted spider mite (Tetranychus urticae Koch)

Abdelgaleil, Samir A.M., Badawy, Mohamed E.I., Mahmoud, Nabila F., Marei, Abd El-Salam M.
Pesticide biochemistry and physiology 2019 v.156 pp. 105-115
Tetranychus urticae, acaricidal properties, acetylcholinesterase, active sites, adults, air, alpha-pinene, amino acids, butyric acid, cineole, computer simulation, females, fumigants, fumigation, hydrogen bonding, hydrophobicity, inhibitory concentration 50, lethal concentration 50, limonene, pyridaben, toxicity, van der Waals forces
Six natural monoterpenes (1,8-cineole, (-)-citronellal, limonene, α-pinene, pulegone and 4-terpineol) showed high acaricidal activity by fumigant and contact actions against adult females of the two-spotted spider mite, Tetranychus urticae Koch. The monoterpenes exhibited varying degrees of acaricidal potency using contact toxicity test after 24 and 48 h of treatment, where the LC50 values were <160 and 45 mg/L, respectively. In fumigation test, of these six monoterpenes, pulegone exhibited the highest toxicity (LC50 = 3.81 mg/L air), while (-)-citronellal had the lowest fumigant toxicity (LC50 = 15.20 mg/L air). All compounds had high inhibitory effect on acetylcholinesterase (AChE) and gama amino butyric acid transaminase (GABA-T) activities. Pulegone was the most AChE inhibitor (IC50 = 8.79 mg/L), while 4-terpineol revealed the lowest inhibitory effect (IC50 = 32.82 mg/L). However, limonene caused the highest inhibition of GABA-T (IC50 = 11.37 mg/L). The molecular docking studies revealed that the compounds displayed different binding interactions with the amino acid residues at the catalytic sites of AChE and GABA-T enzymes. Noncovalent interactions especially van der Waals, hydrogen bonding as well as hydrophobic was found between the compounds and the enzymes. A significant relationship was found between the docking score and the biological activity of monoterpenes compared to the standard acaricide pyridaben. In silico ADMET properties were also performed and displayed potential for the development of good acaricidal candidates.