Network Pharmacology and Molecular Docking to Identify the Molecular Targets of Novel Indole-Quinoline Derivative in Cancer

Cancer is a leading cause of death worldwide. Using network pharmacology and molecular docking techniques, this study aims to investigate the molecular mechanism of novel indole-quinoline derivative (SM7) in cancer by predicting a chain of hallmarks that can be targeted and subsequently inhibited to treat cancer with improved therapeutic effect. Out of total 25005 number of targets, 93 targets of SM7 were identified to be overlapped. David KEGG analysis retrieved 15 signaling pathways. Molecular docking of identified primary targets ie. STAT3, BCL2, ALB, MMP9 through protein-protein interaction analysis and compound-disease target-pathway, was performed. The results showed the significant affinity towards traced hub targets and complies with the data obtained from databases. Functional enrichment analysis also revealed the involvement of various important pathways which are related to cancer. In conclusion, SM7 may exert its anticancer effect by inhibiting the identified targets which are connecting links between various cell signaling pathways involved in cell survival and cancer progression. This study provides the theoretical groundwork for further in vitro and in vivo investigations of this molecule to develop it as anticancer agent.