Molecular Docking studies against Glioblastoma Proteins

Authors

  • Ivan Vito Ferrari Institute of clinical physiology of CNR, Massa, Italy
  • Alex De Gregorio Institute of Translational Pharmacology, Consiglio Nazionale delle Ricerche, 00133 Rome, Italy
  • Maria Pia Fuggetta Institute of Translational Pharmacology, Consiglio Nazionale delle Ricerche, 00133 Rome, Italy
  • Giampietro Ravagnan Institute of Translational Pharmacology, Consiglio Nazionale delle Ricerche, 00133 Rome, Italy

Keywords:

Autodock Vina, Docking program, Autodock 4

Abstract

Glioblastoma is a very aggressive tumor that arises from glial cells called astrocytes. It is a malignant brain tumor that unfortunately those affected generally die within a few months, even if they have undergone all the necessary treatments. This short theoretical communication aims to perform several Glioblastoma proteins by the Molecular Docking approach. From these results, Hypericin has shown high binding energies values ( - 10.22 kcal/mol) in human ALDH1A3 ( Aldehyde Dehydrogenase), while Curcumin, Polydatin, and drug Bemcentinib ( -10.32 kcal/mol, -9.69 kcal/mol and -13.28 kcal/mol respectively) with human LSD1 ( Lysine-specific demethylase 1).

 

References

Ohgaki, H., and Kleihues, P. Genetic pathways to primary and secondary glioblastoma. The American journal of pathology, Vol.170, Issue.5, 1445-1453, 2007.

Olar, A and Aldape, K. D. Using the molecular classification of glioblastoma to inform personalized treatment. The Journal of pathology, Vol. 232, Issue.2, pp.165-177, 2014.

Lee, E., Yong, R. L., Paddison, P., & Zhu, J. Comparison of glioblastoma (GBM) molecular classification methods. In Seminars in cancer biology , Vol. 53, pp. 201-211, 2018.

Benjamin, R., Capparella, J., and Brown, A. Classification of glioblastoma multiforme in adults by molecular genetics. The Cancer Journal, Vol.9, Issue.2, pp.82-90, 2003.

Crespo, I., Vital, A. L., Gonzalez-Tablas, M., del Carmen Patino, M., Otero, A., Lopes, M. C., Tabernero, M. D. Molecular and genomic alterations in glioblastoma multiforme. The American journal of pathology, Vol. 185, Issue.7, pp.1820-1833, 2015.

Fan, J., Fu, A., & Zhang, L. Progress in molecular docking. Quantitative Biology, Vol.7,pp. 83-89,2019.

Morris, G. M., & Lim-Wilby, M. Molecular docking. Molecular modeling of proteins, pp.365-382, 2008.

Guedes, I. A., de Magalhães, C. S., and Dardenne, L. E. Receptor–ligand molecular docking. Biophysical reviews, Vol. 6, pp.75-87, 2014.

Huey, R., Morris, G. M., and Forli, S. Using AutoDock 4 and AutoDock vina with AutoDockTools: a tutorial. The Scripps Research Institute Molecular Graphics Laboratory, Vol.10550, Issue.92037, p.1000, 2012.

Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., and Olson, A. J. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of computational chemistry, Vol. 30, Issue.16, pp.2785-2791, 2009.

Bhattacharjee, R., Devi, A., and Mishra, S. Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma. Journal of molecular modeling, Vol.21, pp.1-17, 2015.

Younus, S., Vinod Chandra, S. S., and Nair, A. S. S. Docking and dynamic simulation study of Crizotinib and Temozolomide drug with Glioblastoma and NSCLC target to identify better efficacy of the drug. Future Journal of Pharmaceutical Sciences, Vol.7 Issue.1, pp.1-17, 2021.

Poustforoosh, A., Faramarz, S., Nematollahi, M. H., Hashemipour, H., Tüzün, B., Pardakhty, A., Mehrabani, M. 3D?QSAR, molecular docking, molecular dynamics, and ADME/T analysis of marketed and newly designed flavonoids as inhibitors of Bcl?2 family proteins for targeting U?87 glioblastoma. Journal of Cellular Biochemistry, Vol. 123 Issue.2, pp.390-405,2022.

Fujikawa, A., Sugawara, H., Tanaka, T., Matsumoto, M., Kuboyama, K., Suzuki, R., .Noda, M. Targeting PTPRZ inhibits stem cell-like properties and tumorigenicity in glioblastoma cells. Scientific reports, Vol. 7, Issue.1, p.5609, 2017.

Nowakowski, J., Cronin, C. N., McRee, D. E., Knuth, M. W., Nelson, C. G., Pavletich, N. P., and Thompson, D. A. Structures of the cancer-related Aurora-A, FAK, and EphA2 protein kinases from nanovolume crystallography. Structure, Vol. 10, Issue.12, pp.1659-1667, 2002.

[ Mimasu, S., Sengoku, T., Fukuzawa, S., Umehara, T., & Yokoyama, S. Crystal structure of histone demethylase LSD1 and tranylcypromine at 2.25 Å. Biochemical and biophysical research communications, Vol.366, Issue.1, pp.15-22, 2008.

Downloads

Published

2023-04-30

How to Cite

[1]
I. V. Ferrari, A. D. Gregorio, M. P. Fuggetta, and G. Ravagnan, “Molecular Docking studies against Glioblastoma Proteins”, Int. J. Sci. Res. Biol. Sci., vol. 10, no. 2, pp. 19–23, Apr. 2023.

Issue

Section

Research Article

Similar Articles

1 2 3 > >> 

You may also start an advanced similarity search for this article.

Most read articles by the same author(s)