Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer.

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  • Additional Information
    • Affiliation:
      Academic Department of Pharmacology, Bromatology and Toxicology, Faculty of Pharmacy and Biochemistry, Universidad Nacional Mayor de San Marcos, Jr Puno 1002, Lima 15001, Peru
      Chemistry of Colombian Plants, Institute of Chemistry, Faculty of Exact and Natural Sciences, University of Antioquia-UdeA, Calle 70 No. 52-21 A.A, Medellin 1226, Colombia
      University of Pamplona, Faculty of Basic Sciences, Colombia, Km 1 Vía Bucaramanga Ciudad Universitaria, Pamplona, Colombia
      Laboratory of Pharmacology, Faculty of Medicine, Universidad Nacional Mayor de San Marcos, Av. Miguel Grau 755, Lima 15001, Peru
      Laboratory of Biochemistry, Faculty of Medicine, Universidad Nacional Mayor de San Marcos, Av. Miguel Grau 755, Lima 15001, Peru
      Laboratory of Physiology, Faculty of Medicine, Universidad Nacional Mayor de San Marcos, Av. Miguel Grau 755, Lima 15001, Peru
      School of Medicine, Faculty of Health Sciences, Universidad Peruana de Ciencias Aplicadas, Prolongación Primavera 2390, Lima 15023, Peru
      Laboratory of Cellular and Molecular Biology, Biological Sciences Faculty, Universidad Nacional de San Cristóbal de Huamanga, Portal Independencia 57, Ayacucho 05003, Peru
      Laboratory of Food Microbiology, Biological Sciences Faculty, Universidad Nacional de San Cristóbal de Huamanga, Portal Independencia 57, Ayacucho 05003, Peru
    • Subject Terms:
    • Subject Terms:
    • Abstract:
      Carvacrol is a phenol monoterpene found in aromatic plants specially in Lamiaceae family, which has been evaluated in an experimental model of breast cancer. However, any proposed mechanism based on its antitumor effect has not been reported. In our previous study, carvacrol showed a protective effect on 7,12-dimethylbenz[α]anthracene- (DMBA-) induced breast cancer in female rats. The main objective in this research was to evaluate by using in silico study the carvacrol on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR receptors involved in breast cancer progression by docking analysis, molecular dynamic, and drug-likeness evaluation. A multilevel computational study to evaluate the antitumor potential of carvacrol focusing on the main targets involved in the breast cancer was carried out. The in silico study starts with protein-ligand docking of carvacrol followed by ligand pathway calculations, molecular dynamic simulations, and molecular mechanics energies combined with the Poisson–Boltzmann (MM/PBSA) calculation of the free energy of binding for carvacrol. As result, the in silico study led to the identification of carvacrol with strong binding affinity on mTOR receptor. Additionally, in silico drug-likeness index for carvacrol showed a good predicted therapeutic profile of druggability. Our findings suggest that mTOR signaling pathway could be responsible for its preventive effect in the breast cancer.
    • Journal Subset:
      Alternative/Complementary Therapies; Biomedical; Europe; Peer Reviewed; UK & Ireland
    • ISSN:
      1741-427X
    • MEDLINE Info:
      NLM UID: 101215021
    • Publication Date:
      20201106
    • Publication Date:
      20201106
    • DOI:
      10.1155/2020/8830665
    • Accession Number:
      146629672
  • Citations
    • ABNT:
      HERRERA-CALDERON, O. et al. Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer. Evidence-based Complementary & Alternative Medicine (eCAM), [s. l.], p. 1–12, 2020. DOI 10.1155/2020/8830665. Disponível em: http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=rzh&AN=146629672. Acesso em: 24 nov. 2020.
    • AMA:
      Herrera-Calderon O, Yepes-Pérez AF, Quintero-Saumeth J, et al. Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer. Evidence-based Complementary & Alternative Medicine (eCAM). October 2020:1-12. doi:10.1155/2020/8830665
    • APA:
      Herrera-Calderon, O., Yepes-Pérez, A. F., Quintero-Saumeth, J., Rojas-Armas, J. P., Palomino-Pacheco, M., Ortiz-Sánchez, J. M., Cieza-Macedo, E. C., Arroyo-Acevedo, J. L., Figueroa-Salvador, L., Peña-Rojas, G., & Andía-Ayme, V. (2020). Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer. Evidence-Based Complementary & Alternative Medicine (ECAM), 1–12. https://doi.org/10.1155/2020/8830665
    • Chicago/Turabian: Author-Date:
      Herrera-Calderon, Oscar, Andres F. Yepes-Pérez, Jorge Quintero-Saumeth, Juan Pedro Rojas-Armas, Miriam Palomino-Pacheco, José Manuel Ortiz-Sánchez, Edwin César Cieza-Macedo, et al. 2020. “Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, MTOR, HER-α, PR, and EGFR Receptors in the Breast Cancer.” Evidence-Based Complementary & Alternative Medicine (ECAM), October, 1–12. doi:10.1155/2020/8830665.
    • Harvard:
      Herrera-Calderon, O. et al. (2020) ‘Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer’, Evidence-based Complementary & Alternative Medicine (eCAM), pp. 1–12. doi: 10.1155/2020/8830665.
    • Harvard: Australian:
      Herrera-Calderon, O, Yepes-Pérez, AF, Quintero-Saumeth, J, Rojas-Armas, JP, Palomino-Pacheco, M, Ortiz-Sánchez, JM, Cieza-Macedo, EC, Arroyo-Acevedo, JL, Figueroa-Salvador, L, Peña-Rojas, G & Andía-Ayme, V 2020, ‘Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer’, Evidence-based Complementary & Alternative Medicine (eCAM), pp. 1–12, viewed 24 November 2020, .
    • MLA:
      Herrera-Calderon, Oscar, et al. “Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, MTOR, HER-α, PR, and EGFR Receptors in the Breast Cancer.” Evidence-Based Complementary & Alternative Medicine (ECAM), Oct. 2020, pp. 1–12. EBSCOhost, doi:10.1155/2020/8830665.
    • Chicago/Turabian: Humanities:
      Herrera-Calderon, Oscar, Andres F. Yepes-Pérez, Jorge Quintero-Saumeth, Juan Pedro Rojas-Armas, Miriam Palomino-Pacheco, José Manuel Ortiz-Sánchez, Edwin César Cieza-Macedo, et al. “Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, MTOR, HER-α, PR, and EGFR Receptors in the Breast Cancer.” Evidence-Based Complementary & Alternative Medicine (ECAM), October 26, 2020, 1–12. doi:10.1155/2020/8830665.
    • Vancouver/ICMJE:
      Herrera-Calderon O, Yepes-Pérez AF, Quintero-Saumeth J, Rojas-Armas JP, Palomino-Pacheco M, Ortiz-Sánchez JM, et al. Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer. Evidence-based Complementary & Alternative Medicine (eCAM) [Internet]. 2020 Oct 26 [cited 2020 Nov 24];1–12. Available from: http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=rzh&AN=146629672