Potential bioactive compound and hub gene identification of endometrial carcinoma using systems biology

Abstract Endometrial carcinoma is a frequent cancer of the female genital tract. Endometrial carcinoma accounts for 97% of all uterine malignancies and 3 % of sarcomas that develop from the endometrium’s glands. Endometrial cancer is frequently found in its early stages since most women quickly report postmenopausal vaginal hemorrhage. The need for more advanced medications to improve survival in such situations is still unfulfilled. As a result, there is growing interest in employing an herbal treatment to treat endometriosis, which seems to be an effective strategy. We have discovered a few unintended targets (ligands) in our investigation that are active components of common therapeutic herbs. The differentially expressed genes (DEG - target protein) for endometrial cancer were found using the NCBI and CIViC databases. In our investigation, the protein used for docking and simulation was PDB ID: 3THW. Using the Cytoscape server, the gene-encoding protein network has been identified. It was discovered that the Protein 3THW's binding energy to the bioactive substance (Asarone) was −7.15 Kcal/mol. It was discovered that the crucial interacting amino acid residues were ILE648, PHE650, ILE651, VAL802, TYR815, VAL817. The properties of the pharmaceutical target are further investigated by employing a molecular simulation study for 100 ns with NAMD software. Low RMSD and SASA (Solvent accessible surface area), high RMSF, High hydrogen bonds, between Asarone and MSH2 demonstrated their potency as endometrial cancer inhibitor compounds. Based on these analyses we infer that the bioactive substances originating from medicinal plants may be an effective treatment for endometrial cancer. Acknowledgments The authors are thankful to the management of Vels Institute of Science, Technology, and Advanced Studies (VISTAS), Chennai, Tamil Nadu, India for providing all the facilities to conduct this research work. The authors thank Ms. Sowmya, Assistant professor, Department of Bioengineering, Vels University for helping in Simulation studies. Authors’ contributions All the authors contributed equally to this work. All authors read and approved the final manuscript. Ethical approvals We hereby confirm that lab animals and humans are not involved in this study. Disclosure statement The authors declare that they have no conflict of interest. Data availability statement This research article includes all the data that were obtained and studied.