Molecular Docking of Phytocompounds of Lamiaceae Family Targeting the Oncogene Protein [PDB ID: 5p21]

Authors

  • Umarani Balakrishnan PG & Research Department of Zoology, Nehru Memorial College (Autonomous) (Affiliated to Bharathidasan University, Trichy) Puthanampatti – 621 007, Tiruchirappalli, Tamilnadu, India
  • Saravanan Kaliyaperumal PG & Research Department of Zoology, Nehru Memorial College (Autonomous) (Affiliated to Bharathidasan University, Trichy) Puthanampatti – 621 007, Tiruchirappalli, Tamilnadu, India.
  • Chukwuebuka Egbuna Africa Centre of Excellence in Public Health and Toxicological Research (ACE-PUTOR), Nutritional Biochemistry and Toxicology Unit, University of Port-Harcourt, Rivers State, Nigeria.
  • Chukwudi Jude Chikwendu Department of Biochemistry, Faculty of Natural Sciences, Chukwuemeka Odumegwu Ojukwu University, Anambra State- 431124, Nigeria
  • Edward Chukwuemeke Destiny Department of Science Laboratory Technology, Delta State Polytechnic, Ogwashi-Uku
  • Ebube Nnamdi Ibezim Department of Biochemistry, Faculty of Natural Sciences, Chukwuemeka Odumegwu Ojukwu University, Anambra State- 431124, Nigeria

DOI:

https://doi.org/10.54117/ijmds.v1i1.12

Keywords:

Molecular docking; Mentha spicata; Plectranthus amboinicus; Ocimum sanctum

Abstract

Traditionally, plants such as Mentha spicata, Plectranthus amboinicus, and Ocimum sanctum from lamiaceae are used for anticancer and other medicinal purposes. The present study deals with the analysis of binding affinity mechanism of 10 selected compounds (Apigenin, Benzaldehyde, Eugenol, Geraniol, Limonene, Luteolin, Vanillin, Niacin, Linoleic acid and Butyric acid) of a few plants belonging to lamiaceae family against the cancer targets oncogene protein (PDB I.D-5P21) using Autodock 4.0 software. Based on the result, most of the selected herbal lead compounds were effective on the target oncogene protein. Predominantly, Luteolin was showed maximum interaction with oncogene protein (binding score -7.83) followed by Apigenin (-7.65), Eugenol (-6.36), Niacin (-6.26) and Vanillin (-6.07). This result will be helpful to select the anticancer drugs from lamiaceae family effectively with low cost. Further, the selected significant compounds will be tested in in vitro and in vivo studies.

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Published

2022-10-20

How to Cite

Balakrishnan, U., Kaliyaperumal, S., Egbuna, C., Chikwendu, C. J., Destiny, E. C., & Ibezim, E. N. (2022). Molecular Docking of Phytocompounds of Lamiaceae Family Targeting the Oncogene Protein [PDB ID: 5p21]. IPS Journal of Molecular Docking Simulations, 1(1), 11–17. https://doi.org/10.54117/ijmds.v1i1.12

Issue

Vol. 1 No. 1 (2022): Jan-Dec

Section

Articles

License

Copyright (c) 2022 Umarani Balakrishnan, Saravanan Kaliyaperumal, Chukwuebuka Egbuna, Chukwudi Jude Chikwendu, Edward Chukwuemeke Destiny, Ebube Nnamdi Ibezim

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.