Exploring the Biological Mechanism of Huang Yam in Treating Tumors and Preventing Antitumor Drug-Induced Cardiotoxicity Using Network Pharmacology and Molecular Docking Technology

Abstract

Drugs for the treatment of tumors could result in cardiotoxicity and cardiovascular diseases. We aimed to explore the anticancer properties of Huang yam as well as its cardioprotective properties using network pharmacology and molecular docking technology. The cardiovascular targets of the major chemical components of Huang yam were obtained from the following databases: TCMSP, ETCM, and BATMAN-TCM. The active ingredients of Huang yam were obtained from SwissADME. The cardiovascular targets of antitumor drugs were obtained using GeneCards, OMIM, DrugBank, DisGeNET, and SwissTargetPrediction databases. The drug-disease intersection genes were used to construct a drug-compound-target network using Cytoscape 3.7.1. A protein-protein interaction network was constructed using Cytoscape’s BisoGenet, and the core targets of Huang yam were screened to determine their antitumor properties and identify the cardiovascular targets based on topological parameters. Potential targets were imported into the Metascape platform for GO and KEGG analysis. The results were saved and visualized using R software. The components with higher median values in the network were molecularly docked with the core targets. The network contained 10 compounds, including daucosterol, delusive, dioxin, panthogenin-B, and 124 targets, such as TP53, RPS27A, and UBC. The GO function enrichment analysis showed that there were 478 items in total. KEGG enrichment analysis showed a total of 140 main pathways associated with abnormal transcription of cancer, PI3K-Akt signaling pathway, cell cycle, cancer pathway, ubiquitination-mediated proteolysis, and other pathways. Molecular docking results showed that daucosterol, delusive, dioxin, and panthogenin-B had the highest affinity for TP53, RPS27A, and UBC. The treatment of diseases using traditional Chinese medicine encompasses multiple active ingredients, targets, and pathways. Huang yam has the potential to treat cardiotoxicity caused by antitumor drugs.

Network Pharmacology and Molecular Docking to Explore the Mechanism of Kangxian Decoction for Epilepsy

“…Canonical SMILESs of the acquired compounds were put into the SwissADME platform ( https://www.swissadme.ch/ ) [ 16 ]. The screening of the active ingredients was based on the following characteristics: (i) gastrointestinal absorption (GI absorption) was “High,” indicating good oral bioavailability and absorption of the ingredient; (ii) at least two of the five categories (Lipinski, Ghose, Veber, Egan, Muegge) were set to “Yes,” indicating that the compound has good drug-like properties [ 17 ]. Although some of the ingredients did not satisfy the above criteria, they were still included if their good pharmacological properties were confirmed through a literature review.…”

Identification of Uncaria rhynchophylla in the Potential Treatment of Alzheimer’s Disease by Integrating Virtual Screening and In Vitro Validation

“…To determine the binding energy between ingredients of GT and targets, we used Autodock Vina and PyMOL for molecular docking. The structures of these targets were collected from the Uniprot Database [67]. Autodock Vina was used for dehydration and hydrogenation.…”