Network Pharmacological Analysis of the Red Sea Sponge Hyrtios erectus Extract to Reveal Anticancer Efficacy of Corresponding Loaded Niosomes

Abstract

In this study, the LC-HRMS-assisted chemical profiling of Hyrtios erectus sponge led to the annotation of eleven major compounds (1–11). H. erectus-derived crude extract (HE) was tested in vitro for its antiproliferative activity against three human cancer cell lines, Hep-G2 (human liver cancer cell line), MCF-7 (breast cancer cell line), and Caco-2 (colon cancer cell line), before and after encapsulation within niosomes. Hyrtios erectus extract showed moderate in vitro antiproliferative activities towards the studied cell lines with IC50 values 18.5 ± 0.08, 15.2 ± 0.11, and 13.4 ± 0.12, respectively. The formulated extract-containing niosomes (size 142.3 ± 10.3 nm, PDI 0.279, and zeta potential 22.8 ± 1.6) increased the in vitro antiproliferative activity of the entrapped extract significantly (IC50 8.5 ± 0.04, 4.1 ± 0.07, and 3.4 ± 0.05, respectively). A subsequent computational chemical study was performed to build a sponge–metabolite–targets–cancer diseases network, by focusing on targets that possess anticancer activity toward the three cancer types: breast, colon, and liver. Pubchem, BindingDB, and DisGenet databases were used to build the network. Shinygo and KEGG databases in addition to FunRich software were used for gene ontology and functional analysis. The computational analysis linked the metabolites to 200 genes among which 147 genes related to cancer and only 64 genes are intersected in the three cancer types. The study proved that the co-occurrence of compounds 1, 2, 3, 7, 8, and 10 are the most probable compounds possessing cytotoxic activity due to large number of connections to the intersected cytotoxic genes with edges range from 9-14. The targets possess the anticancer effect through Pathways in cancer, Endocrine resistance and Proteoglycans in cancer as mentioned by KEGG and ShinyGo 7.1 databases. This study introduces niosomes as a promising strategy to promote the cytotoxic potential of H. erectus extract.

Apium extract alleviates indomethacin-induced gastric ulcers in rats via modulating the VEGF and IK-κB/NF-κB p65 signaling pathway: insights from in silico and in vivo investigations

“…A compounds-genes network was constructed based on chemical data informations obtained for each compound from the PubChem database ( https://pubchem.ncbi.nlm.nih.gov/ ) [ 56 ] (last accessed on 03–05-2023) and Swiss Target Prediction database: http://www.swisstargetprediction.ch/result.php?job=215444691&organism=Homo_sapiens [ 57 ] (last accessed on 03–05-2023) was used to find out the targets of each identified compound related to the human species (Homosapien) was selected and the top targets were chosen in the Swiss Target Prediction database with a probability score > 0.…”

Tamarix aphylla derived metabolites ameliorate indomethacin-induced gastric ulcers in rats by modulating the MAPK signaling pathway, alleviating oxidative stress and inflammation: In vivo study supported by pharmacological network analysis

“…The Cpds-target network was assembled utilizing chemical data acquired for each compound from the PubChem database (https://pubchem.ncbi. nlm.nih.gov/) [57] (last accessed on 18-08-2023) and SwissTargetPrediction Database (http:// www.swisstargetprediction.ch/result.php?job=215444691&organism=Homo_sapiens) [58] (last accessed on 23-8-2023) was utilized to determine targets associated with each compound in relation to the Homo sapiens species. Specifically, the SwissTargetPrediction Database was utilized to select the top targets, ensuring a probability score greater than 0.…”

In Vitro and Randomized Controlled Clinical Study of Natural Constituents’ Anti-HPV Potential for Treatment of Plantar Warts Supported with In Silico Studies and Network Analysis

“…For the construction of these networks, chemical data were obtained for each compound from the PubChem database (https://pubchem.ncbi.nlm.nih.gov/) [73] (last accessed on 24 February 2023), and the Swiss Target Prediction database (http://www. swisstargetprediction.ch/result.php?job=215444691&organism=Homo_sapiens) [74] (last accessed on 28 February 2023) was used to find out the targets of each identified compound from Musca accuminata, Moringa olifera, and Nigella sativa related to the human species (Homosapien). We selected the top targets that were chosen in the Swiss Target Prediction database with a probability score > 0.…”