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In silico molecular docking of niloticin with acetylcholinesterase 1 (AChE1) of Aedes aegypti L. (Diptera: Culicidae): a promising molecular target

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Abstract

Synthetic insecticides used in mosquito control program are harmful to environment and also affect other associated organisms. As a choice, plant-based natural compounds proved to be a good alternative to synthetic insecticides. In a study, we had reported niloticin (C30H48O3) from the plant Limonia acidissima L. was effective and disturbed the larval growth of A. aegypti. The main molecular target for many commercially available synthetic mosquitocides is acetylcholinesterase (AChE), which plays a major role in larval knockdown/resistant mechanisms. AChE1 is a serine protease, which fulfills the physiological function of neurotransmitter hydrolysis at synapses. In the present study, we performed molecular docking studies with acetylcholinesterase 1 (AChE1) of A. aegypti with niloticin (C30H48O3) and compared with commercially available chemical larvicidal compound temephos (C16H20O6P2S3). The docking results revealed that the binding affinities and energy values of niloticin (−8.4 kcal/mol) were found to be significantly higher than temephos (−4.75 kcal/mol). Both niloticin (C30H48O3) and temephos (C16H20O6P2S3) showed the same binding residues (THR’58 and HIS’62) on AChE1. Further, niloticin produced least binding energy (−8.4 kcal/mol), good inhibition constant value (695.18 μM) and high ligand efficiency (0.25) than temephos, suggesting that niloticin (C30H48O3) could be used against the larvae of A. aegypti as an effective AChE1 inhibitor.

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Abbreviations

ACh:

Acetylcholine

AChE:

Acetylcholinesterase

AChE1:

Acetylcholinesterase 1

DEET:

N,N-Diethyl-m-toluamide

ASN 76:

Asparagine 76

HIS 62:

Histidine 62

THR 58:

Threonine 58

LC:

Lethal concentration

ppm:

Parts per million

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Acknowledgments

The project was fully financially supported by King Saud University through Vice Deanship of Research Chairs. The authors are thankful to Entomology Research Institute, Loyola College, for providing all the facilities to accomplish the work.

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    Authors and Affiliations

    1. Division of Vector Control, Entomology Research Institute, Loyola College, Chennai, 600 034, India

      Appadurai Daniel Reegan, Michael Gabriel Paulraj, Kedike Balakrishna & Savarimuthu Ignacimuthu

    2. National Vector Borne Disease Control Programme, ROH&FW, Government of India, Besant Nagar, Chennai, 600 090, India

      Appadurai Daniel Reegan

    3. Division of Bioinformatics, Entomology Research Institute, Loyola College, Chennai, 600 034, India

      Antony Stalin

    4. Visiting Professor Programme, Deanship of Research, King Saud University, Riyadh, 11451, Saudi Arabia

      Savarimuthu Ignacimuthu

    5. Department of Botany and Microbiology, Addiriyah Chair for Environmental Studies, College of Science, King Saudi University, Riyadh, 11451, Saudi Arabia

      Naif Abdullah Al-Dhabi

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    Appadurai Daniel Reegan and Antony Stalin have contributed equally to this work.

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    Reegan, A.D., Stalin, A., Paulraj, M.G. et al. In silico molecular docking of niloticin with acetylcholinesterase 1 (AChE1) of Aedes aegypti L. (Diptera: Culicidae): a promising molecular target. Med Chem Res 25, 1411–1419 (2016). https://doi.org/10.1007/s00044-016-1579-x

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