n the case of OBP1 linalool (-6.2 kcal/mol), citronellal Cys35, Phe120 Met89, Met91 Nil and Phe123 (-helix 6) (Figure Leu73, Ala88, Met89, Lys93 Cys35 (-6.1 kcal/mol), -phellandrene, and myrcene (-5.8 kcal/mol) Met91, Leu76 (-helix four), Leu73, PHE123 Ala52 Ala88, Met89, Lys93(-helix 5), Trp114 (-helix 5)Phe120, 13) even though OBP4 favorably inCys35, (Figure Ala88, Met91, Leu73, Leu76, Ala88, Met89, Lys93 Nil teracted with -pinene, linalool, verbenone, and -pinene by means of ALA52 (-helix 3) at Leu124 Phe123 a binding energy of -6.2 kcal/mol (Figure 14). Leu73, Leu76,Ala88, Trp114 Phe120 Ala88, Met91 Nil(b)Figure 11. 3D interactions showing the selected ligands: (a) citronellal, and (b) myrcene using the most interaction in the Figure 11. 3D interactions showing the selected ligands: (a) citronellal, and (b) myrcene together with the most interaction in the activesites in the OBP 7. active internet sites of your OBP 7.Insects 2021, 12, 1061 Insects 2021, 12, x FOR PEER Evaluation Insects 2021, 12, x FOR PEER REVIEW18 of 26 19 of 27 19 of(a) (a)(b) (b)(c) (c)Figure 12. 3D interactions displaying the selected ligands: (a) linalool, (b) citronellal, and (c)(c) myrcene together with the most interacinteractions showing the selected ligands: (a) linalool, (b) citronellal, and myrcene with the most interaction Figure 12. 3D interactions showing the selected ligands: (a) linalool, (b) citronellal, and (c) myrcene using the most interaction atactive websites web-sites ofOBP.OBP. the active in the the in the tion in the active web-sites of your OBP.(a) (a)(b) (b)(c) (c)(d) (d)Figure 13. 3D interactions showing the selected ligands: (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene Figure 13. 3D interactions displaying the chosen ligands: (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene Figure 13. 3D interactionsat the active web pages from the OBP1. (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene together with the most interaction displaying the chosen ligands: using the most interaction in the active web pages of the OBP1. together with the most interaction in the active web sites in the OBP1.Insects 2021, 12, 1061 Insects 2021, 12, x FOR PEER REVIEW19 of 26 20 of(a)(b)(d) (c)Figure 14. 3D interactions showing the selected ligands: (a) -pinene, (b) linalool, (c) verbenone, and (d)(d) -pinene with Figure 14. 3D interactions showing the selected ligands: (a) -pinene, (b) linalool, (c) verbenone, and -pinene with the one of the most interaction at the active sites in the OBP4. most interaction at the active web sites from the OBP4.BChE review ligands -pinene linalool cis-sabinene hydrate citronellal verbenone bornyl acetate -phellandrene -terpinene sabinene -pinene myrcene p-cymeneInterestingly, all big ligand interactions using the OBP, OBP1, OBP4, and OBP7 involve related residues (Table 7) but differ within the quantity of interactions in addition to distance (Figures 114). TheInteracting Amino Acids inside the Active interaction with Ala88 and Met91 observed OBP inalool/citronellal Pockets requires the 3,7-dimethyl groups of and also 7 -alkyl with the 6-enal interaction on Met OBP 1 OBP a OBP OBP 4 89 at 4.79 and on Phe 123 at 2.01 accordingly. OBP-Myrcene complicated was formed at Leu76, Trp114, Phe123 Phe120, Leu124 Ala88, Met89 Ala52 the active cavity ALDH3 list around Met91 (four.09 , Phe123 (4.02 , and Ala88 (4.22 (Figure 12). Leu73,OBP 7 inhibitions were asTrp114 in the following interactions: citronellal: (alkyl, 5.11 Leu76, Ala88, Met89, Lys93, a result Cys35, Phe120 Ala88, Met91, Met 89 Ala52 Phe120 Phe123 Nil Leu17),Leu73, Ala