In silico and network pharmacology analysis of fucosterol: a potent anticancer bioactive compound against HCC

Kajal Singh; Pradeep Kumar; Amit Kumar Singh; Nancy Singh; Sakshi Singh; Kavindra Nath Tiwari; Shreni Agrawal; Richa Das; Anuradha Singh; Bhuwal Ram; Amit Kumar Tripathi; Sunil Kumar Mishra

doi:10.1007/s12032-024-02374-w

In silico and network pharmacology analysis of fucosterol: a potent anticancer bioactive compound against HCC

Med Oncol. 2024 Apr 27;41(6):130. doi: 10.1007/s12032-024-02374-w.

Authors

Affiliations

¹ Department of Biosciences, Galgotias University, Greater Noida, Uttar Pradesh, India.
² Department of Botany, MMV, Banaras Hindu University, Varanasi, Uttar Pradesh, 221005, India.
³ Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology, Banaras Hindu University, Varanasi, UP, 221005, India.
⁴ Department of Biotechnology, Parul Institute of Applied Science, Parul University, Vadodara, Gujarat, 391760, India.
⁵ Department of Bioscience and Biotechnology, Banasthali Vidhyapith, Tonk, Rajsthan, India.
⁶ Department of Dravyaguna, IMS, Banaras Hindu University, Varanasi, Uttar Pradesh, 221005, India.
⁷ School of Basic and Applied Science, Galgotias University, Gautam Buddha Nagar, Greater Noida, Uttar Pradesh, 203201, India.
⁸ Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology, Banaras Hindu University, Varanasi, UP, 221005, India. skmishra.phe@itbhu.ac.in.

PMID: 38676780
DOI: 10.1007/s12032-024-02374-w

Abstract

The Fucaceae family of marine brown algae includes Ascophyllum nodosum. Fucosterol (FSL) is a unique bioactive component that was identified through GC-MS analysis of the hydroalcoholic extract of A. nodosum. Fucosterol's mechanism of action towards hepatocellular cancer was clarified using network pharmacology and docking study techniques. The probable target gene of FSL has been predicted using the TargetNet and SwissTargetPred databases. GeneCards and the DisGNet database were used to check the targeted genes of FSL. By using the web programme Venny 2.1, the overlaps of FSL and HCC disease demonstrated that 18 genes (1.3%) were obtained as targeted genes Via the STRING database, a protein-protein interaction (PPI) network with 18 common target genes was constructed. With the aid of CytoNCA, hub genes were screened using the Cytoscape software, and the targets' hub genes were exported into the ShinyGo online tool for study of KEGG and gene ontology enrichment. Using the software AutoDock, a hub gene molecular docking study was performed. Ten genes, including AR, CYP19A1, ESR1, ESR2, TNF, PPARA, PPARG, HMGCR, SRC, and IGF1R, were obtained. The 10 targeted hubs docked with FSL successfully. The active components FSL of ASD, the FSL, are engaged in fatty liver disease, cancer pathways, and other signalling pathways, which could prove beneficial for the management of HCC.

Keywords: ESR1; Fucosterol; Gene ontology; GeneCard; HCC; Hub gene.

MeSH terms

Antineoplastic Agents / chemistry
Antineoplastic Agents / pharmacology
Antineoplastic Agents / therapeutic use
Carcinoma, Hepatocellular* / drug therapy
Carcinoma, Hepatocellular* / metabolism
Computer Simulation
Humans
Liver Neoplasms* / drug therapy
Liver Neoplasms* / metabolism
Liver Neoplasms* / pathology
Molecular Docking Simulation*
Network Pharmacology*
Protein Interaction Maps / drug effects
Stigmasterol* / analogs & derivatives*
Stigmasterol* / chemistry
Stigmasterol* / pharmacology

Substances

fucosterol
Stigmasterol
Antineoplastic Agents