ool (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 IL-17 MedChemExpress bornyl acetate (PubChem CID 6448) CID 7794), verbenone (PubChem29025), and bornyl acetate (PubChem CID 6448) identified by way of the GC-MS evaluation in all crucial oils irrespective with the collection location identified through the GC-MS evaluation in all critical oils irrespective from the collection have been retrieved from the in the database (pubchem.ncbi.nlm.nih.gov (accessed on location had been retrieved PubChem PubChem database (pubchem.ncbi.nlm.nih.gov 12 February 2021)February 2021)) inside the Structure Information [414]. (SDF) [414]. (accessed on 12 ) inside the Structure Information Format (SDF) Format An more six key MC3R manufacturer 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 chosen as a positive manage within this study considering the fact that it is widely utilised as a chemical repellent against various 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 inside 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 eight of(a)Citronellal-PineneLinaloolcis-sabinene hydrate verbenone bornyl acetate(b)myrcene -phellandrene -terpinene B-pinenesabinenep-cymene(c)N, N-diethyl-3-methylbenzamideFigure 4. 2D structures in the selected ligands (a) located all necessary oils irrespective of of collection web-site, with percentage Figure four. 2D structures with the chosen ligands (a) identified in in all necessary 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 more six big ligands with percentage composition ten had been also se2.9. Molecular Docking Studies 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 application (Hangzhou, Zhejiang,CID 31253), input file was in(PubChem CID 7463). on 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 have been in PDB chosen as positive handle within this docking report. The docked image was viewed by “BIOVIA a assortment ofStudio Visualizer” study considering that it is widely employed as a chemical repellent against Discovery insects [45,46] and software (Waltham, MA, USA) to assessment the interactions between ligands and proteins, has powerful electrophysiological responses [47]. That is reinforced by DEET’s spatial repeland the length of the interaction in conjunction with amino acids. The ligands have been imported into lence, acting as a “confusant” and “stimulus” to insects, interfering with odorant detection PyRx 0.eight through the OpenBabel plug-in tool for every single docking