Replication data for Study of a series of ligands used as inhibitors of the SARS-CoV-2 virus

A coronavirus identified in 2019, SARS-CoV-2, has caused a respiratory illness pandemic called COVID-19. Most people with COVID-19 experience moderate to mild symptoms and do not need special treatments to recover. The SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) has a crucial part in the virus cycle. The active site of the RdRp is a highly accessible area, so focusing on this region to investigate the inhibition of viral replication is an effective therapeutic strategy. The use of pre-existing drugs for the new coronavirus has been proposed by scientists around the world. However, its effectiveness is relatively limited. Other researchers have described the use of available antiviral compounds to reduce the cost and time of new drug development. Therefore, a number of ligands used as SARS-CoV-2 inhibitors have been selected in this study, such as: Darunavir (Daru), Dolutegravir (Dolu), Dexamethasona (Dexame), Ganciclovir (Gan), Fosamprenavir (Fosam), Lopinavir (Lop), Insoine (Inso), Tipranavir (Tipra) and Ritonavir (Rito). These ligands have been analysed by molecular docking and molecular quantum similarity, using several similarity indices such as Coulomb, overlap and Euclidean distances. The results have been supported by chemical reactivity indices defined in the conceptual-density functional theory framework. The main stabilising interactions in the crystal structure of the SARS-CoV-2 RNA-dependent RNA polymerase have been identified in this study. In this sense, this study contributes new insights about these ligands that can be used in the development of new COVID-19 treatments.