<i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent
(1) Background: Malaria fever affects millions of people yearly in Africa and Asia’s tropical and subtropical areas. Because there is no effective vaccine, malaria prevention is solely dependent on avoiding human-vector interaction. (2) Aim: This study examines the interaction between the constituen...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-11-01
|
| Series: | Insects |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2075-4450/12/12/1061 |
| _version_ | 1797503568885841920 |
|---|---|
| author | Bamidele Joseph Okoli Zakari Ladan Fanyana Mtunzi Yayock Chigari Hosea |
| author_facet | Bamidele Joseph Okoli Zakari Ladan Fanyana Mtunzi Yayock Chigari Hosea |
| author_sort | Bamidele Joseph Okoli |
| collection | DOAJ |
| description | (1) Background: Malaria fever affects millions of people yearly in Africa and Asia’s tropical and subtropical areas. Because there is no effective vaccine, malaria prevention is solely dependent on avoiding human-vector interaction. (2) Aim: This study examines the interaction between the constituents of <i>Vitex negundo</i> essential oil and <i>Anopheles gambiae</i> Odorant Binding Proteins (OBP) as well as the compositional variation, repellent efficacy, and toxicity profile. (3) Methods: The oils were subjected to GC-MS and mosquito behavioral analysis. OBP–ligand interactions, <i>Anopheles</i> species authentication, and the toxicity profile were determined by molecular docking, PCR assay and in silico ADME/tox tool. Docking protocol validation was achieved by redocking the co-crystallized ligands into the protein binding pocket and root mean square deviation (RMSD) calculation. (4) Results: The oil yields and compositions are climate–soil dependent with ≈71.39% monoterpenes and ≈16.32% sesquiterpene. Optimal repellency is achieved at 15 min at ED<sub>50</sub> 0.08–0.48% <i>v</i>/<i>v</i> while the RMSD was estimated to be within 0.24–1.35 Å. Strong affinities were demonstrated by α-pinene (−6.4 kcal/mol), citronellal (−5.5 kcal/mol), linalool (−5.4 kcal/mol), and myrcene (−5.8 kcal/mol) for OBP1, OBP7, OBP4, and OBP; respectively. The hydrophobic interactions involve Leu17 (α-helix 1), Cys35 (α-helix 2), ALA52 (α-helix 3), Leu73, Leu76 (α-helix 4), Ala88, Met91, Lys93, Trp114 (α-helix 5), Phe123 (α-helix 6), and Leu124 (α-helix 7) receptors within the binding cavities, and may cause blocking of the olfactory receptors resulting in disorientation. (5) Conclusion: The ligand efficiency metrics, ADME/tox and repellency screening are within the threshold values; hence, α-pinene, linalool, and myrcene are safe and fit-to-use in the development of a green and novel repellent. |
| first_indexed | 2024-03-10T03:52:33Z |
| format | Article |
| id | doaj.art-47a2278978a848de8b6bb2f5219ace53 |
| institution | Directory Open Access Journal |
| issn | 2075-4450 |
| language | English |
| last_indexed | 2024-03-10T03:52:33Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Insects |
| spelling | doaj.art-47a2278978a848de8b6bb2f5219ace532023-11-23T08:52:20ZengMDPI AGInsects2075-44502021-11-011212106110.3390/insects12121061<i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito RepellentBamidele Joseph Okoli0Zakari Ladan1Fanyana Mtunzi2Yayock Chigari Hosea3Department of Chemical Sciences, Faculty of Science and Technology, Bingham University, New Karu 961105, Nasarawa State, NigeriaDepartment of Chemistry, Faculty of Science, Kaduna State University, Tafawa Balewa Way, Kaduna 800283, Kaduna State, NigeriaInstitute of Chemical and Biotechnology, Vaal University of Technology, Southern Gauteng Science and Technology Park, Private Bag X021, Vanderbijlpark 1911, South AfricaDepartment of Biological Sciences, Faculty of Science, Kaduna State University, Tafawa Balewa Way, Kaduna 800283, Kaduna State, Nigeria(1) Background: Malaria fever affects millions of people yearly in Africa and Asia’s tropical and subtropical areas. Because there is no effective vaccine, malaria prevention is solely dependent on avoiding human-vector interaction. (2) Aim: This study examines the interaction between the constituents of <i>Vitex negundo</i> essential oil and <i>Anopheles gambiae</i> Odorant Binding Proteins (OBP) as well as the compositional variation, repellent efficacy, and toxicity profile. (3) Methods: The oils were subjected to GC-MS and mosquito behavioral analysis. OBP–ligand interactions, <i>Anopheles</i> species authentication, and the toxicity profile were determined by molecular docking, PCR assay and in silico ADME/tox tool. Docking protocol validation was achieved by redocking the co-crystallized ligands into the protein binding pocket and root mean square deviation (RMSD) calculation. (4) Results: The oil yields and compositions are climate–soil dependent with ≈71.39% monoterpenes and ≈16.32% sesquiterpene. Optimal repellency is achieved at 15 min at ED<sub>50</sub> 0.08–0.48% <i>v</i>/<i>v</i> while the RMSD was estimated to be within 0.24–1.35 Å. Strong affinities were demonstrated by α-pinene (−6.4 kcal/mol), citronellal (−5.5 kcal/mol), linalool (−5.4 kcal/mol), and myrcene (−5.8 kcal/mol) for OBP1, OBP7, OBP4, and OBP; respectively. The hydrophobic interactions involve Leu17 (α-helix 1), Cys35 (α-helix 2), ALA52 (α-helix 3), Leu73, Leu76 (α-helix 4), Ala88, Met91, Lys93, Trp114 (α-helix 5), Phe123 (α-helix 6), and Leu124 (α-helix 7) receptors within the binding cavities, and may cause blocking of the olfactory receptors resulting in disorientation. (5) Conclusion: The ligand efficiency metrics, ADME/tox and repellency screening are within the threshold values; hence, α-pinene, linalool, and myrcene are safe and fit-to-use in the development of a green and novel repellent.https://www.mdpi.com/2075-4450/12/12/1061mosquitorepellent<i>V. negundo</i>molecular dockingodorant binding proteinsligand efficiency metric |
| spellingShingle | Bamidele Joseph Okoli Zakari Ladan Fanyana Mtunzi Yayock Chigari Hosea <i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent Insects mosquito repellent <i>V. negundo</i> molecular docking odorant binding proteins ligand efficiency metric |
| title | <i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent |
| title_full | <i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent |
| title_fullStr | <i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent |
| title_full_unstemmed | <i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent |
| title_short | <i>Vitex negundo</i> L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent |
| title_sort | i vitex negundo i l essential oil odorant binding protein efficiency using molecular docking approach and studies of the mosquito repellent |
| topic | mosquito repellent <i>V. negundo</i> molecular docking odorant binding proteins ligand efficiency metric |
| url | https://www.mdpi.com/2075-4450/12/12/1061 |
| work_keys_str_mv | AT bamidelejosephokoli ivitexnegundoilessentialoilodorantbindingproteinefficiencyusingmoleculardockingapproachandstudiesofthemosquitorepellent AT zakariladan ivitexnegundoilessentialoilodorantbindingproteinefficiencyusingmoleculardockingapproachandstudiesofthemosquitorepellent AT fanyanamtunzi ivitexnegundoilessentialoilodorantbindingproteinefficiencyusingmoleculardockingapproachandstudiesofthemosquitorepellent AT yayockchigarihosea ivitexnegundoilessentialoilodorantbindingproteinefficiencyusingmoleculardockingapproachandstudiesofthemosquitorepellent |