computational analysis of potential repellents against economically important insects
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Date
2023
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UMT, Lhr
Abstract
Mosquitoes are vectors for multiple diseases caused by bacteria, viruses, and protozoa. Because mosquitoes convey a variety of illnesses, the exponential population growth of mosquitoes poses a serious threat to many countries. Because of the lactic acid found in human sweat, mosquitoes are attracted to humans. A chemical that works locally or remotely to keep insects from biting people or animals' skin is known as an insect repellent. The use of plant-based repellents has gained popularity again recently due to their abundance of bioactive phytochemicals that are safe and biodegradable into byproducts that are not harmful and can be tested for insecticidal and repellent properties. Most plants create a variety of chemicals to stave against attacks by insects that consume plants, or phytophagous insects. In this study, main focus is on domain of computational analysis in the pursuit of potential repellent compounds against economically important mosquito species. Specifically, we delve into the intricate molecular world of mosquitoes and their interaction with twoprominent plant species, Mari Gold (Tagetes spp.) and English Lavender (Lavandula angustifolia). These plants, due to their aromatic properties, hint at the presence of chemical constituents that may possess the ability to repel mosquitoes and provide a novel avenue for pest management. This study is designed to: investigate the interactions between mosquito proteins and specific compounds present in the plant repellents, i.e., Mari Gold and English Lavender. Various bioinformatics tools including PDB, Dr. Duke, modeler 10.1, chimera 1.15, PubChem, Server NCBI, and MOE are used in the research. The docking process showed the interactions between proteins of mosquitoes and the phytochemicals. DFT confirmed the energy gapsand verified the results. After screening selecting phytochemicals, the lowest energy gap is of antheraxanthin which is 0.08144 kcal/mol. So this phytochemical has high reactivity with protein and low binding energy gap So, Antheraxanthin proved to be the best phytochemical to repel insects.