Abstract
One of the leading causes of death across the world is cancer. Despite massive attempts to develop efficient chemotherapy medications, there is still a significant toxicity and selectivity problem. We are looking for novel therapies and preventative strategies due to the toxicity of contemporary chemotherapy and cancer cell resistance to anticancer drugs. The structure and molecular characteristics of Na2SiO3 nanoparticles were investigated using density-functional theory calculations at the B3LYP/6-311G** level. The study looked at engineering qualities and several molecular recipes like HOMO, LUMO, and Egap in order to figure out how to arrange molecules as a powerful antioxidant, and hence the majority of the compounds are anticancer. We discovered that Na2SiO3 gel particles are responsible for antioxidant activity, implying that it can be employed as an antioxidant and anticancer for cancer prevention and treatment.