Identifying the hit molecules as multi-targeted inhibitors of common cancer receptors from a library of phytochemicals

Abstract

Understanding how ligands will attach to receptors is crucial for both molecular biology and medication development. Due to its ability to anticipate ligand-receptor interactions precisely, this approach necessitates the use of the computational method known as molecular docking. In order to evaluate several phytochemicals as prospective anti-cancer medications and take into account their potential applications, this thesis will look at them. A new comparative investigation reveals that just 3.4% of cancer treatments are effective, compared to a success rate of 20.9% for all oncology medications. Although there were numerous anti-cancer medications available at the time, the basic issue is that they are less effective than other oncology drugs, which have a success rate of 20.9%. In addition, not all cancer drugs that pass Phase III trials necessarily offer a therapeutic benefit to a wider population. The immune system is also stimulated by such treatments, which has a number of negative consequences including anemia, diarrhea, appetite loss etc. To find more potent anti-cancer drugs, further investigation is being done. These phytochemicals are produced by a wide variety of plants and have beneficial medicinal properties. These plants are mentioned in Ayurveda as well. The names of several medicinal plants may also be found in Indian Medicinal Plants, Phytochemistry and Therapeutics. There are 4010 Indian medicinal plants, 17967 phytochemicals, and 1095 therapeutic uses present in the IMPPAT database. Our objective was to find phytochemicals that may combat cancer more successfully and with fewer side effects. To achieve this, molecular docking is a great method for examining the bonds between protein and phytochemicals. The most wellliked and useful tool for molecular docking is AutoDock Vina. SwissADME is a tool that allows us to assess the ligand's ADMET qualities, such as its solubility, BB penetration, and GI absorption level, as well as whether the ligand (in this example, a phytochemical) violates Lipinski's rule of five for the possibility that a molecule is a medication.