Network Pharmacology and Molecular Docking Based Prediction of Mechanism of Pharmacological Attributes of Glutinol

• Published in: Processes 2022-08, Vol.10 (8), p.1492
• Main Authors: Alzarea, Sami I, Qasim, Sumera, Uttra, Ambreen Malik, Khan, Yusra Habib, Aljoufi, Fakhria A, Ahmed, Shaimaa Rashad, Alanazi, Madhawi, Malhi, Tauqeer Hussain
• Format: Article
• Language: English
• Subjects: Bioinformatics; Biological activity; Cancer; Carcinogenesis; Carcinogens; Diabetes; Diabetes mellitus; Drug development; Encyclopedias; Energy; Genes; Genomes; Inflammation; Inflammatory response; Insulin resistance; Ligands; Molecular docking; Network analysis; Pharmacology; Proteins; Software; Steroids
• ISSN: 2227-9717; 2227-9717
• DOI: 10.3390/pr10081492

Glutinol, a triterpenoid compound, has no documented systematic investigation into its mechanism. Hence, we used network pharmacology to investigate glutinol’s mechanism. The chemical formula of glutinol was searched in the PubChem database for our investigation. The BindingDB Database was utilized to discover probable glutinol target genes after ADMET analysis with the pkCSM software. DAVID tools were also used to perform Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of target genes. We also uploaded the targets to the STRING database to obtain the protein interaction network at the same time. Then, we performed some molecular docking using glutinol and targets. Finally, we used Cytoscape to visualize and evaluate a protein–protein interaction network and a drug-target-pathway network. Glutinol has good biological activity and drug utilization, according to our findings. A total of 32 target genes were discovered. Bioinformatics and network analysis were used, allowing the discovery that these target genes are linked to carcinogenesis, diabetes, inflammatory response, and other biological processes. These findings showed that glutinol can operate on a wide range of proteins and pathways to establish a pharmacological network that can be useful in drug development and use.