ool (IDO Formulation pubchem CID 6549), cis-sabinene hydrate (PubChem CID CID 101629835), citronellal (PubChem Chem CID 6549), cis-sabinene hydrate (PubChem 101629835), citronellal (PubChem CID 7794), verbenone (PubChem CID CID 29025), and bornyl acetate (PubChem CID 6448) CID 7794), verbenone (PubChem29025), and bornyl acetate (PubChem CID 6448) identified by way of the GC-MS analysis in all necessary oils irrespective with the collection location identified through the GC-MS analysis in all essential oils irrespective in the collection have been retrieved in the from the database (pubchem.ncbi.nlm.nih.gov (accessed on place were retrieved PubChem PubChem database (pubchem.ncbi.nlm.nih.gov 12 February 2021)February 2021)) within the Structure Information [414]. (SDF) [414]. (accessed on 12 ) in the Structure Data IL-8 site Format (SDF) Format An extra six important ligands with percentage composition 10 have been also chosen as potential repellent agents: -phellandrene (PubChem CID 7460), -terpinene (PubChem CID 7462), sabinene (PubChem CID 18818), -pinene (PubChem CID 440967), myrcene (PubChem CID 31253), and p-cymene (PubChem CID 7463). N,N-diethyl-3methylbenzamide (DEET) (PubChem CID 4284) was selected as a optimistic control within this study since it truly is broadly employed as a chemical repellent against several different insects [45,46] and has strong electrophysiological responses [47]. This is reinforced by DEET’s spatial repellence, acting as a “confusant” and “stimulus” to insects, interfering with odorant detection within the olfactory receptor neurons (ORNs) or odorant receptors (ORs), resulting in avoidance behavior [48].Insects 2021, 12, 1061 Insects 2021, 12, x FOR PEER REVIEW8 of 26 8 of(a)Citronellal-PineneLinaloolcis-sabinene hydrate verbenone bornyl acetate(b)myrcene -phellandrene -terpinene B-pinenesabinenep-cymene(c)N, N-diethyl-3-methylbenzamideFigure four. 2D structures from the selected ligands (a) identified all crucial oils irrespective of of collection internet site, with percentage Figure four. 2D structures from the selected ligands (a) discovered in in all vital oils irrespective collection site, (b) (b) with percentage composition ten , (c) N,N-diethyl-3-methylbenzamide (DEET). composition ten , and and (c) N,N-diethyl-3-methylbenzamide (DEET).An further six significant ligands with percentage composition 10 have been also se2.9. Molecular Docking Research lected as possible repellent agents: -phellandrene (PubChem CID 7460), -terpinene Molecular 7462), sabinene (PubChem CID PyRx-Python Prescription CID 440967), (PubChem CIDdocking was carried out utilizing 18818), -pinene (PubChem0.8 software (Hangzhou, Zhejiang,CID 31253), input file was in(PubChem CID 7463). of the receptor myrcene (PubChem China). The and p-cymene the form of PDB code N,N-diethyl-3or PDB file format (DEET) (PubChem CID 4284) was file format. aThe output file was a methylbenzamide plus the molecules were in PDB selected as optimistic control in this docking report. The docked image was viewed by “BIOVIA a selection ofStudio Visualizer” study since it’s widely utilised as a chemical repellent against Discovery insects [45,46] and software (Waltham, MA, USA) to overview the interactions amongst ligands and proteins, has powerful electrophysiological responses [47]. This is reinforced by DEET’s spatial repeland the length in the interaction together with amino acids. The ligands were imported into lence, acting as a “confusant” and “stimulus” to insects, interfering with odorant detection PyRx 0.8 by means of the OpenBabel plug-in tool for each docking