Computational Analysis of Azadirachta indica plant extracts Targeting Thymidylate Synthetase against Colon cancer

Colon cancer is the leading cause of mortality for both men and women. Because of tumour resurgence, the medical prognosis of colon cancer remains disappointing even after several medicinal studies. Furthermore, Thymidylate Synthetase (TYMS) is a key molecular target for most chemo drugs used to treat colon cancer. As a result, the purpose of the article is to develop small biomolecule indigenous drug alternatives that target the TYMS protein to treat serious malignancies associated with various cancers. Alternative treatment combinations of medications, especially those that are more effective and less toxic, appear to be of major importance. As a result, mixing natural materials with established chemotherapeutics to create hybrids provides a fresh potential to generate new anticancer chemicals that are easier to administer. In this regard, we documented Azadirachta indica, an ancient sacred plant that is rich in antioxidant phytocompounds (Azadirachta Indica). As a result, the goal of this paper was to evaluate the anticancer potential of a range of phyto-compounds from the Azadirachta Indica plant using computational methods. In addition to this, our study intended to predict the stability of mutant protein’s structure as compared to wild type structure through molecular dynamic simulation analysis. With this we extend our study to predict the potency of phytochemicals of Azadirachta indica againstTYMS protein by using molecular docking analysis. The Azadirachta indica plant contains ninety-four compounds. From which five best-docked compounds namely, Nimbolide, nimonol, nimbiol, nimbidoil, vilasinin were chosen for further investigation based on their binding affinities against the TYMS protein. A complete data screening method based on docking, ADMET characteristics, and MD simulation techniques was used in the study, and the selected compounds were shown to have a good value against the targeted TYMS protein, indicating that they are potential and effective anticancer activity.