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Structure-based in silico design and in vitro acaricidal activity assessment of Acacia nilotica and Psidium guajava extracts against Sarcoptes scabiei var. cuniculi

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Abstract

Infestation by Sarcoptes scabiei var. cuniculi mite causes scabies in humans and mange in animals. Alternative methods for developing environmentally friendly and effective plant-based acaricides are now a priority. The purpose of this research was the in silico design and in vitro evaluation of the efficacy of ethanol extracts of Acacia nilotica and Psidium guajava plant leaves against S. scabiei. Chem-Draw ultra-software (v. 12.0.2.1076.2010) was used to draw 36 distinct compounds from these plants that were employed as ligands in docking tests against S. scabiei Aspartic protease (SsAP). With docking scores of − 6.50993 and − 6.16359, respectively, clionasterol (PubChem CID 457801) and mangiferin (PubChem CID 5281647) from A. nilotica inhibited the targeted protein SsAP, while only beta-sitosterol (PubChem CID 222284) from P. guajava interacted with the SsAP active site with a docking score of − 6.20532. Mortality in contact bioassay at concentrations of 0.25, 0.5, 1.0, and 2.0 g/ml was determined to calculate median lethal time (LT50) and median lethal concentration (LC50) values. Acacia nilotica extract had an LC50 value of 0.218 g/ml compared to P. guajava extract, which had an LC50 value of 0.829 g/ml at 6 h. These results suggest that A. nilotica extract is more effective in killing mites, and these plants may have novel acaricidal properties against S. scabiei. Further research should focus on A. nilotica as a potential substitute for clinically available acaricides against resistant mites.

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Acknowledgements

The authors acknowledge the help of Prof. Vett LlOyd of Mount Allison University, Canada, who helped us in proofreading this manuscript for language usage and English grammar setting. All authors declared that all provided support and assistance has been acknowledged.

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Authors and Affiliations

  1. Department of Zoology, Abdul Wali Khan University Mardan, Mardan, Khyber Pakhtunkhwa, Pakistan

    Afshan Khan, Muhammad Sohaib, Rooh Ullah, Imdad Hussain, Sadaf Niaz & Nosheen Malak

  2. SaBio. Instituto de Investigación en Recursos Cinegéticos IREC-CSIC-UCLM-JCCM, Ronda de Toledo s/n, 13005, Ciudad Real, Spain

    José de la Fuente

  3. Department of Veterinary Pathobiology, Center for Veterinary Health Sciences, Oklahoma State University, Stillwater, OK, 74078, USA

    José de la Fuente

  4. Department of Zoology, Bacha Khan University Charsadda, Charsadda, Khyber Pakhtunkhwa, Pakistan

    Adil Khan

  5. National Center for Disciplinary Research in Animal Health and Safety (INIFAP), Km 11 Federal Road Cuernavaca-Cuautla, 62550, Jiutepec, Morelos, México

    Liliana Aguilar-Marcelino

  6. Department of Biological Sciences, Faculty of Science and Humanities, Shaqra University, 1040 Ad-Dawadimi, 11911, Shaqra, Saudi Arabia

    Abdullah D. Alanazi

  7. Department of Basic Sciences, Higher Institute of Biotechnology of Sidi Thabet, University of Manouba, 2010, Manouba, Tunisia

    Mourad Ben Said

  8. Laboratory of Microbiology, National School of Veterinary Medicine of Sidi Thabet, University of Manouba, 2010, Manouba, Tunisia

    Mourad Ben Said

Authors
  1. Afshan Khan
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  2. Muhammad Sohaib
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  3. Rooh Ullah
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  4. Imdad Hussain
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  5. Sadaf Niaz
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  6. Nosheen Malak
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  7. José de la Fuente
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  8. Adil Khan
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  9. Liliana Aguilar-Marcelino
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  10. Abdullah D. Alanazi
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  11. Mourad Ben Said
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Contributions

A.K., M.S., and A.K. designed and conceptualized the study. A.K. N.M. and S.N. conducted the experiments and wrote the manuscript. A.K. and M.B.S. performed statistical analysis. M.B.S., N.K., and S.N. prepared the figures and tables. N.M. and A.K performed the in silico analysis. A.A., L.A., and M.B.S. improved the figures and helped in M.D. simulation. A.A., A.K., J.F., and M.B.S. edited and finalized the manuscript.

Corresponding author

Correspondence to Adil Khan.

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Competing interests

The authors declare no competing interests.

Ethics statement

The study was approved under approval no. AWKUM-18F-74879 by the Ethical Committee of Chemical and Life Section, Department of Zoology, Abdul Wali Khan University Mardan, Pakistan.

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Section Editor: Van Lun Low

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Khan, A., Sohaib, M., Ullah, R. et al. Structure-based in silico design and in vitro acaricidal activity assessment of Acacia nilotica and Psidium guajava extracts against Sarcoptes scabiei var. cuniculi. Parasitol Res 121, 2901–2915 (2022). https://doi.org/10.1007/s00436-022-07615-3

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  • DOI: https://doi.org/10.1007/s00436-022-07615-3

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