n the case of OBP1 linalool (-6.2 kcal/mol), citronellal Cys35, Phe120 Met89, Met91 Nil and Phe123 (-helix six) (Figure Leu73, Ala88, Met89, Lys93 Cys35 (-6.1 kcal/mol), -phellandrene, and CaMK II MedChemExpress myrcene (-5.8 kcal/mol) Met91, Leu76 (-helix 4), Leu73, PHE123 Ala52 Ala88, Met89, Lys93(-helix five), Trp114 (-helix five)Phe120, 13) while OBP4 favorably inCys35, (Figure Ala88, Met91, Leu73, Leu76, Ala88, Met89, Lys93 Nil teracted with -pinene, linalool, verbenone, and -pinene via ALA52 (-helix 3) at Leu124 Phe123 a binding power of -6.2 kcal/mol (Figure 14). Leu73, Leu76,Ala88, Trp114 Phe120 Ala88, Met91 Nil(b)Figure 11. 3D interactions displaying the chosen ligands: (a) citronellal, and (b) myrcene using the most interaction at the Figure 11. 3D interactions showing the selected ligands: (a) citronellal, and (b) myrcene with the most interaction in the activesites from the OBP 7. active web sites from the OBP 7.Insects 2021, 12, 1061 Insects 2021, 12, x FOR PEER Overview 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 using the most interacinteractions displaying the chosen ligands: (a) linalool, (b) citronellal, and myrcene with all the most interaction Figure 12. 3D interactions displaying the selected ligands: (a) linalool, (b) citronellal, and (c) myrcene with all the most interaction atactive web pages web-sites ofOBP.OBP. the active of your the at the tion at the active web-sites with the OBP.(a) (a)(b) (b)(c) (c)(d) (d)Figure 13. 3D interactions showing the chosen ligands: (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene Figure 13. 3D interactions displaying the selected ligands: (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene Figure 13. 3D interactionsat the active web pages on the OBP1. (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene with all the most interaction displaying the chosen ligands: together with the most interaction at the active websites in the OBP1. with the most interaction at the active websites on 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 displaying the chosen ligands: (a) -pinene, (b) linalool, (c) verbenone, and (d)(d) -pinene with Figure 14. 3D interactions displaying the selected ligands: (a) -pinene, (b) linalool, (c) verbenone, and -pinene using the the most interaction in the active internet sites on the OBP4. most interaction in the active internet sites on the OBP4.Ligands -pinene linalool cis-sabinene hydrate citronellal verbenone bornyl acetate -phellandrene -terpinene sabinene -pinene myrcene p-cymeneInterestingly, all important ligand interactions together with the OBP, OBP1, OBP4, and OBP7 involve comparable residues (Table 7) but differ inside the number of interactions in addition to distance (Figures 114). TheInteracting Amino Acids inside the Active interaction with Ala88 and Met91 observed OBP inalool/citronellal Pockets includes the 3,7-dimethyl groups of together with 7 -alkyl of the 6-enal interaction on Met OBP 1 OBP a OBP OBP four 89 at 4.79 and on Phe 123 at 2.01 BChE manufacturer accordingly. OBP-Myrcene complicated was formed at Leu76, Trp114, Phe123 Phe120, Leu124 Ala88, Met89 Ala52 the active cavity around Met91 (four.09 , Phe123 (four.02 , and Ala88 (four.22 (Figure 12). Leu73,OBP 7 inhibitions had been asTrp114 of the following interactions: citronellal: (alkyl, five.11 Leu76, Ala88, Met89, Lys93, a outcome Cys35, Phe120 Ala88, Met91, Met 89 Ala52 Phe120 Phe123 Nil Leu17),Leu73, Ala
