Bioactivity and molecular docking studies of selected plant compounds

Abstract BACKGROUND The shortcomings of synthetic pesticides are becoming increasingly evident. In the pursuit of looking for alternative, environmentally friendly pesticides, the potential use of two naturally occurring sesquiterpenes, α ‐bisabolol and bisabolol oxide A, as bactericides or acaricides, was investigated against three gram‐positive and three gram‐negative bacteria, and the eggs and larvae of the cattle tick Hyalomma scupense , respectively. The primary targeted site of synthetic insecticides is acetylcholinesterase (AChE), so the inhibitory activity of both sesquiterpenes was evaluated. Then, molecular docking and molecular mechanics generalized Born surface area (MM‐GBSA) studies were performed to gain insight into their binding mode in the AChE active site. RESULTS Bisabolol oxide A showed good activity against Staphylococcus aureus , Escherichia coli, and Salmonella enteritidis with inhibition zones ranging from 16 to 34 mm and minimal inhibitory concentration (CIM) of 3.125 mg mL −1 . Ovicidal and larvicidal assays revealed promising activity of α ‐bisabolol and bisabolol oxide A against H. scupense, with bisabolol oxide A being more effective against larval ticks with lethal concentration (LC 50 ) value of 0.78%. Both compounds also displayed potent anti‐AChE activity with inhibition concentration (IC 50 ) values of 37.09 and 28.14 μg mL −1 , respectively. Furthermore, α ‐bisabolol and bisabolol oxide A exhibited good and comparable docking scores (−7.289 and −7.139 Kcal mol −1 , respectively) and were found to accommodate in the active‐site gorge of AChE via hydrogen bonding and hydrophobic interactions. CONCLUSION Bisabolol oxide A and, to a lesser degree, α ‐bisabolol are active against bacteria and ectoparasites and may represent an economical and sustainable alternative to toxic synthetic pesticides to control pathogens. © 2024 Society of Chemical Industry.