none 10.18502/acta.v61i2.12533 Knowledge E DMCC Knowledge E DMCC 7770 147244343 375708 2013 10.18502 2024-12-17T12:29:08Z 2023-04-24T04:24:27Z 0 ACTA MEDICA IRANICA ACTA 1735-9694 0044-6025 04 24 2023 Are Non-Structural Proteins From SARS-CoV-2 the Target of Hydroxychloroquine? An in Silico Study Ériky Fernandes Guimarães Silva Bruna Fernandes Luan Gabriel Pinto Angélica De Fátima Marcuss Anderson Dillmann Groto Kádima Nayara Teixeira COVID-19 is caused by SARS-CoV-2 which has structural and non-structural proteins (NSP) essential for infection and viral replication. There is a possible binding of SARS-CoV-2 to the beta-1 chain of hemoglobin in red blood cells and thus, decreasing the oxygen transport capacity. Since hydroxychloroquine (HCQ) can accumulate in red cells, there is a chance of interaction of this drug with the virus. To analyze possible interactions between SARS-CoV-2 NSP and hemoglobin with the HCQ using molecular docking and implications for the infected host. This research consisted of a study using bioinformatics tools. The files of the protein structures and HCQ were prepared using the AutoDock Tools software. These files were used to perform molecular docking simulations by AutoDock Vina. The binding affinity report of the generated conformers was analyzed using PyMol software, as well as the chemical bonds formed. The results showed that HCQ is capable of interacting with both SARS-CoV-2 NSP and human hemoglobin. The HCQ/NSP3 conformer, HCQ/NSP5, HCQ/NSP7-NSP8-NSP12, HCQ/NSP9, HCQ/NSP10-NSP16 showed binding affinity. In addition, the interaction between HCQ and hemoglobin resulted in polar bonds. Interaction between SARS-CoV-2 NSP and HCQ indicates that this drug possibly acts by preventing the continuity of infection. 04 18 2023 10.18502/acta.v61i2.12533 https://publish.kne-publishing.com/index.php/ACTA/article/view/12533 https://publish.kne-publishing.com/index.php/ACTA/article/download/12533/11887 https://publish.kne-publishing.com/index.php/ACTA/article/download/12533/11887 https://acta.tums.ac.ir/index.php/acta/article/view/9090 https://publish.kne-publishing.com/index.php/ACTA/article/view/12533