Melanogenic Inhibitory Effects of Sesamum indicum Phytocompounds Towards CDK 2, c-KIT, and BRAF.

Year : 2023 | Volume : 01 | Issue : 01 | Page : 46-61

    Shetty Manasa Jagadish

  1. Student, Department of Biotechnology, Pillai College of Arts, Commerce and Science (Autonomous), New Panvel, Mumbai, Maharashtra, India


Objective: Melanoma is thought to be the fifth most frequent cancer in the US population, despite cancer being the most common cause of death in the globe. BRAF, CDK2, and c-KIT proteins are regarded as potential therapeutic agents since mutations in these proteins are the primary cause of melanoma. For the investigation of their pharmacological properties and therapeutic activities against the target proteins, Sesamum indicum L. and its phytocompounds were chosen. Additionally, the comparison study of phytocompounds utilized the two common medications Dacarbazine and Dabrafenib mesylate. Methods: In this investigation, target proteins were downloaded from the PDB and docked in PyRx with 50 phytocompounds of sesame and 2 conventional medicines. The binding affinity of the ligands and standard drugs with each target protein were compared and analyzed. Additionally, only 9 substances with the lowest binding affinities were chosen for the ADMET study. Additionally, BIOVIA Discovery Studio Visualizer was used to visualize the top 3 ligands for each protein. Results: The two standard medications had higher binding affinities than the ligands after molecular docking, which revealed that Vitamin E and gamma-tocopherol were the ligands with the lowest binding affinities and were present in all three target proteins. Conclusion: The findings indicate that because vitamin E and gamma-tocopherol have lower binding affinities than standard drugs, they may one day be used to treat melanoma. The information provided here gives novel strategies for investigating the recommended ligands in vitro and in vivo, and if successful, for developing new melanoma inhibitors.

Keywords: Melanoma, phytocompounds, molecular docking, BRAF, CDK2, c-KIT, ADMET analysis

[This article belongs to International Journal of Bioinformatics and Computational Biology(ijbcb)]

How to cite this article: Shetty Manasa Jagadish Melanogenic Inhibitory Effects of Sesamum indicum Phytocompounds Towards CDK 2, c-KIT, and BRAF. ijbcb 2023; 01:46-61
How to cite this URL: Shetty Manasa Jagadish Melanogenic Inhibitory Effects of Sesamum indicum Phytocompounds Towards CDK 2, c-KIT, and BRAF. ijbcb 2023 {cited 2023 Apr 27};01:46-61. Available from:

Browse Figures


  1. Ascierto, P. A., Kirkwood, J. M., Grob, J. J., Simeone, E., Grimaldi, A. M., Maio, M., & Mozzillo, N. (2012). The role of BRAF V600 mutation in melanoma. Journal of translational medicine, 10(1), 1-9.
  2. Du, J., Widlund, H. R., Horstmann, M. A., Ramaswamy, S., Ross, K., Huber, W. E., & Fisher, D. E. (2004). Critical role of CDK2 for melanoma growth linked to its melanocyte-specific transcriptional regulation by MITF. Cancer cell, 6(6), 565-576.
  3. Domingues, B., Lopes, J. M., Soares, P., & Pópulo, H. (2018). Melanoma treatment in review. ImmunoTargets and therapy, 7, 35.
  4. Mushtaq, A., Hanif, M. A., Ayub, M. A., Bhatti, I. A., & Jilani, M. I. (2020). Sesame. In Medicinal Plants of South Asia (pp. 601-615). Elsevier.
  5. Siegel, R. L., Miller, K. D., & Sauer, A. G. (2020). Cancer facts & figures 2020. CA Cancer J Clin, 70(1), 7-30.
  6. Ma, X., Wu, Y., Zhang, T., Song, H., Jv, H., Guo, W., & Ren, G. (2017). The clinical significance of c-Kit mutations in metastatic oral mucosal melanoma in China. Oncotarget, 8(47), 82661.
  7. Majdalawieh, A. F., & Mansour, Z. R. (2019). Sesamol, a major lignan in sesame seeds (Sesamum indicum): anti-cancer properties and mechanisms of action. European journal of pharmacology, 855, 75-89.
  8. Wellbrock, C., & Hurlstone, A. (2010). BRAF as therapeutic target in melanoma. Biochemical pharmacology, 80(5), 561-567.
  9. Miller, D. M., & Flaherty, K. T. (2014). Cyclin‐dependent kinases as therapeutic targets in melanoma. Pigment Cell & Melanoma Research, 27(3), 351-365.
  10. Colombino, M., Lissia, A., Franco, R., Botti, G., Ascierto, P. A., Manca, A., … & Cossu, A. (2013). Unexpected distribution of cKIT and BRAF mutations among southern Italian patients with sinonasal melanoma. Dermatology, 226(3), 279-284.
  11. Das, S. K., Deka, S. J., Paul, D., Gupta, D. D., Das, T. J., Maravi, D. K., … & Hui, P. K. (2022). In-silico-based identification of phytochemicals from Houttuynia cordata Thunb. as potential inhibitors for overexpressed HER2 and VEGFR2 cancer genes. Journal of Biomolecular Structure and Dynamics, 40(15), 6857-6867.
  12. Waterhouse, A., Bertoni, M., Bienert, S., Studer, G., Tauriello, G., Gumienny, R., & Schwede, T. (2018). SWISS-MODEL: homology modelling of protein structures and complexes. Nucleic acids research, 46(W1), W296-W303.
  13. Laskowski, R. A. (2001). PDBsum: summaries and analyses of PDB structures. Nucleic acids research, 29(1), 221-222.
  14. Tam, B., Sinha, S., & Wang, S. M. (2020). Combining Ramachandran plot and molecular dynamics simulation for structural-based variant classification: Using TP53 variants as model. Computational and structural biotechnology journal, 18, 4033-4039.
  15. Dallakyan, S., & Olson, A. J. (2015). Small-molecule library screening by docking with PyRx. In Chemical biology (pp. 243-250). Humana Press, New York, NY.
  16. Basu, A., Sarkar, A., & Maulik, U. (2020). Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2. Scientific reports, 10(1), 1-15.
  17. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., … & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Research, 49(W1), W5-W14.
  18. Willmore-Payne, C., Holden, J. A., Tripp, S., & Layfield, L. J. (2005). Human malignant melanoma: detection of BRAF-and c-kit–activating mutations by high-resolution amplicon melting analysis. Human pathology, 36(5), 486-493.
  19. Traber, M. G. (2007). Vitamin E regulatory mechanisms. Annu. Rev. Nutr., 27, 347-362.
    1. LASKOWSKI, R. A., FURNHAM, N., & THORNTON, J. M. (2013). The Ramachandran plot and protein structure validation. In Biomolecular forms and functions: a celebration of 50 years of the ramachandran map (pp. 62-75).

Regular Issue Subscription Original Research
Volume 01
Issue 01
Received March 2, 2023
Accepted April 11, 2023
Published April 27, 2023