Molecular docking and ADMET properties of Citrus sinensis phytochemicals on insecticide resistance Anopheles gambiae: An in-silico analysis

Abstract

Mosquitoes are one of the ancient insects that have survived with humans for millions of years. They are responsible for the transmission of malaria which persists in many parts of the world today. The most common method of controlling mosquitoes in Nigeria is the use of synthetic insecticides. Synthetic insecticides-based intervention for the control of mosquitos have disrupted natural biological settings and led to outbreaks of insect resistance as well as killing non-target organisms. Many plants produce secondary components that have insect growth inhibitory activities, which are also safer and less toxic to non-target organisms. In this study, we targeted agERG sodium channel transporter involved in the insecticide resistance of pyrethroid against Anopheles gambiae, which caused malaria disease. C-linker or CNBHD of agERG channel is responsible for inhibition of pyrethroid insecticide activity in Anopheles gambiae. The compounds present in Citrus sinensis were docked against the agERG sodium channel transporter protein involved in the inhibition of pyrethroid insecticide of Anopheles gambiae. PyRx-Python prescription 0.8. was used to identify binding affinities of compounds against the protein. Fourteen compounds show good binding potential to agERG protein. Going by the ADME/T analysis, only (Molecule 2), (Molecule 4), (Molecule 5), (Molecule 6), (Molecule 7) and (Molecule 8) follow the Lipinski rule of five, Ghose and Muegge criteria (ADME/T). We may conclude that compounds isolated from Citrus sinensis have a high potential for application as control agents for Anopheles gambiae and they will be less persistent in the environment.