Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Exploring Silybin B as a FOXM1 Inhibitor in Glioblastoma Stem Cells: Molecular Docking, ADMET, and Molecular Dynamics Approaches

Kumari Swati
† ,
Sameer Quazi
*,† ORCID logo ,
Rashi Srivastava
,
Siva Prasad Panda
ORCID logo ,
Kirti Agrawal
,
Anand Parkash
* ,
Dhruv Kumar
*
†
Equal Contribution First Authors.
Version 1 : Received: 28 June 2023 / Approved: 28 June 2023 / Online: 28 June 2023 (08:23:27 CEST)

How to cite: Swati, K.; Quazi, S.; Srivastava, R.; Panda, S.P.; Agrawal, K.; Parkash, A.; Kumar, D. Exploring Silybin B as a FOXM1 Inhibitor in Glioblastoma Stem Cells: Molecular Docking, ADMET, and Molecular Dynamics Approaches. Preprints 2023, 2023061963. https://doi.org/10.20944/preprints202306.1963.v1 Swati, K.; Quazi, S.; Srivastava, R.; Panda, S.P.; Agrawal, K.; Parkash, A.; Kumar, D. Exploring Silybin B as a FOXM1 Inhibitor in Glioblastoma Stem Cells: Molecular Docking, ADMET, and Molecular Dynamics Approaches. Preprints 2023, 2023061963. https://doi.org/10.20944/preprints202306.1963.v1

Abstract

Glioblastoma multiforme (GBM) is a highly heterogeneous brain tumor with limited treatment options and a poor prognosis. Cancer stem cells (CSCs) have emerged as a critical factor in GBM resistance and management, contributing to tumor growth, heterogeneity, and immunosuppression. The transcription factor FOXM1 has been identified as a key player in the progression, spread, and therapy resistance of various cancers, including GBM. In this study, researchers conducted structure-based in silico screening to identify natural compounds that could target the DNA-binding domain (DBD) of the FOXM1 protein. Through molecular docking analyses, identified Silybin B as a potential inhibitor of FOXM1, exhibiting strong interaction with the protein. MD simulations were performed to validate the binding stability of the FOXM1-Silybin B complex. The study provides valuable insights into the potential of Silybin B as a FOXM1 inhibitor and its ability to induce senescence in GBM stem cells. These findings contribute to the development of structure-based design strategies for FOXM1 inhibitors and innovative therapeutic approaches for the treatment of Glioblastoma.

Keywords

Glioblastoma Multiform (GBM); Cancer Stem Cella (CSC); Molecular Dynamics Simulation; In-silico; Phytochemical Screening; FOXM1; ADMET

Subject

Medicine and Pharmacology, Oncology and Oncogenics

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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