IN SILICO INTERVENTION TO DELINEATE FLAVONOIDS TARGETING NSP14 AND NSP 15 OF SARS- CoV-2

Abstract

The SARS-CoV-2 global pandemic has resulted in a serious medical emergency that is still affecting people all over the world. Since its discovery in December 2019, COVID-19 has spread quickly through direct contact with people and respiratory aerosols. The research targeted two important SARS-CoV-2 virus proteins, NSP 14 and NSP 15, with the goal of finding flavonoids that could potentially function as antagonists, thus preventing immune mediated reactions, in order to treat the harmful impacts of this infectious disease. To achieve this, a group of 28 flavonoids were evaluated using in silico molecular docking and drug-likeness testing methodologies. It is notable that the flavonoids discovered through computational predictions as potential SARS-CoV-2 antagonists have already been linked to a number of therapeutic advantages. The COCONUT database and academic publications were used to find these flavonoids. To find flavonoids that demonstrated efficient binding to the target proteins NSP 14 and NSP 15, a computational analysis method was used. Two remarkable candidates—Silymarin and Bilobetin—were identified among the flavonoids examined. These substances demonstrated strong interactions with NSP 14 and NSP 15 which were characterised by extended close contact and minimal binding energies of -7.45 and -8.03 kcal/mol, respectively. Silymarin and bilobetin have been found to have a high affinity for the targeted proteins, which suggests that they could be effective antagonists. Additionally, the computational strategy used in this study offers a useful tool for quickly screening and finding therapeutic drug candidates. Large compound libraries can be evaluated using in silico molecular docking, which cuts the time and expense of experimental screening. We can speed up the drug development process and choose the most vii promising candidates for additional research by integrating these computational tools with current information of flavonoid characteristics and their claimed advantages.