Warning: Undefined array key "username" in /home/biotechcourse/public_html/ICBGD2022.php on line 58
The in silico analysis of phytochemicals for determining anti-cancer compunds that target CYP1B1 and CASP3
  • صفحه نخست
  • دومین همایش بین المللی زیست فناوری و توسعه جهانی

کتابچه خلاصه مقالات همایش


دانلود کتابچه

    The in silico analysis of phytochemicals for determining anti-cancer compunds that target CYP1B1 and CASP3

  • Roxana Sadat Ghasemi Dehkohneh (contributed equally),1 Seyedeh Negin Hadisadegh (contributed equally),2,*
    1. Department of Cell and Molecular Biology and Microbiology, Faculty of Biological Science and Technology, University of Isfahan, Isfahan, Iran
    2. Department of Biophysics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran

    Warning: Undefined variable $afaf3 in /home/biotechcourse/public_html/ICBGD2022.php on line 189

    Warning: Undefined variable $afaf4 in /home/biotechcourse/public_html/ICBGD2022.php on line 190

    Warning: Undefined variable $afaf5 in /home/biotechcourse/public_html/ICBGD2022.php on line 191

    Warning: Undefined variable $afaf6 in /home/biotechcourse/public_html/ICBGD2022.php on line 192


  • Introduction: The caspase family of proteases plays a critical role in apoptosis. In human cancer patients, higher levels of activated caspase 3 in tumor tissues are associated with an increased rate of deaths.It has been indicated that inhibition of caspase-3 affects lung cancer sensitivity to radiation. CYP1B1 contributes to the metabolic activation of some environmental procarcinogens. It plays role in the metabolism of 17β-estradiol. The overexpression of CASP3 and CYP1B1 is also observed in Cervical and Renal cancer, respectively. As a result, they can be suitable targets for cancer treatment.Therefore, in this study, molecular docking was used to investigate the binding energy of herbal compounds in some Bangladeshn native plants to see whether they are appropriate inhibitors for CASP3 and CYP1B1.
  • Methods: To acquire the information regarding medicinal plants and their active compounds, a research was conducted using (www.medicinalplantbd.com) database. We investigated the interaction between plant-based compounds and human proteins using STITCH 4.0 (http://stitch.embl.de/). The X-ray 3D structure of CASP3 and CYP1B1 was obtained from the Protein Data Bank (PDB). Moreover, the chemical structures of these small molecules were obtained from the Human Metabolome Database(https://hmdb.ca/). Molecular docking was executed using Autodock vina 1.1.2 software to find out the affinity between molecules and evaluate binding energies in the complex.
  • Results: Among Chrysoeriol, Myricetin, Isorhamnetin, Quercetin and Kaempferol, Chrysoeriol gains the most affinity score with -8.8 (kcal/mol) in interaction with CYP1B1. As far as CASP3 is concerned, the best affinity was related to β-sitosterol with the affinity of 9.74 kcal/mol, followed by Oleanolic acid, and Betulinic acid with the affinity of -9.35 kcal/mol, -8.94 kcal/mol, respectively.
  • Conclusion: To conclude, Ficus racemosa L. containng β-sitosterol has theraputic usage to target CASP3, and Nymphaea nouchali Burm.f. var. mutandaensis can be the most effective plant that targets CYP1B1, as it includes Chrysoeriol, Isorhamnetin, and Kaempferol.
  • Keywords: CYP1B1, caspase 3, medical plants, Chrysoeriol , β-sitosterol