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Vitex negundo L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent

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dc.contributor.author Bamidele Joseph Okoli 1, * , Zakari Ladan 2, Fanyana Mtunzi 3 and Yayock Chigari Hosea 4
dc.date.accessioned 2024-05-16T09:01:59Z
dc.date.available 2024-05-16T09:01:59Z
dc.date.issued 2021-11-26
dc.identifier.uri http://localhost:8080/xmlui/handle/123456789/1133
dc.description.abstract 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 Vitex negundo essential oil and Anopheles gambiae 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, Anopheles 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 ED50 0.08–0.48% v/v while the RMSD was estimated to be within 0.24–1.35 Å. Strong affinities were demonstrated by -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 ( -helix 1), Cys35 ( -helix 2), ALA52 ( -helix 3), Leu73, Leu76( -helix 4), Ala88, Met91, Lys93, Trp114 ( -helix 5), Phe123 ( -helix 6), and Leu124 ( -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, -pinene, linalool, and myrcene are safe and fit-to-use in the development of a green and novel repellent. en_US
dc.description.sponsorship self en_US
dc.language.iso en en_US
dc.publisher insects en_US
dc.relation.ispartofseries 10;1061
dc.subject mosquito; repellent; V. negundo; molecular docking; odorant binding proteins; ligand efficiency metric; essential oil; Anopheles gambiae en_US
dc.title Vitex negundo L. Essential Oil: Odorant Binding Protein Efficiency Using Molecular Docking Approach and Studies of the Mosquito Repellent en_US
dc.type Article en_US


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