Interaction of drugs candidates with various SARS-CoV-2 receptors: an in silico study to combat COVID-19

Abstract

The world is currently facing the COVID-19 pandemic caused by the SARS-CoV-2 virus. The pandemic is causing the death of people around the world and public and social health measures to slow or prevent the spread of COVID-19 are being implemented with the involvement of all members of society. Research institutions are accelerating the discovery of vaccines and therapies for the COVID-19. In this work, molecular docking was used to study (in silico) the interaction of twenty-four ligands, divided into four groups, with four important SARS-CoV-2 receptors. The results showed that Metaquine (group 01), antimalarial substance and the anti-HIV antiretroviral Saquinavir (group 03), presented interaction with all the studied receptors, indicating that they are potentials candidates for muti-target drugs for COVID-19.

A Revisit to the Research Updates of Drugs, Vaccines, and Bioinformatics Approaches in Combating COVID-19 Pandemic

“…The mostly studied drug targets against COVID-19 include structural proteins of SARS-CoV-2 (spike glycoprotein, envelope protein, neucleocapsid protein), non-structural proteins of SARS-CoV-2 (Mpro, papain-like protease, RNA-dependent RNA polymerase, helicase), host cell target protein, and different cytokine release from host cellular environment (angiotensin-converting enzyme 2, transmembrane serine protease 2), and these are employed to both in silico and wet lab experiment for screening out effective inhibitors (Crosby et al, 2020;Li H. et al, 2020). In the present study, it has been found that Mpro (Chandel et al, Barros et al, 2020;Biembengut and de Arruda Campos Brasil de Souza, 2020;Hall and Ji, 2020;Ortega et al, 2020;Shah et al, 2020 (Continued) 2020; Elmezayen et al, 2020;Kumar and Singh, 2020;Zhang D. et al, 2020), spike glycoprotein (S) (Hall and Ji, 2020;Kadioglu et al, 2020;Mohamed et al, 2020;Shah et al, 2020), nucleocapsid protein (Ge et al, 2020;Kadioglu et al, 2020;Musarrat et al, 2020;Sarma et al, 2020), and RNA-dependent RNA polymerase (RdRp) (Elfiky, 2020;Mohamed et al, 2020;Reiner et al, 2020) are the most widely studied drug targets for in silico drug development approaches, and several drug candidates suggested from computational screening are also being investigated under clinical trials (Table 3).…”

“…The review study recommended that Mpro is a widely targeted drug site for COVID-19 (Figure 1), and approximately 150 drug molecules have been suggested against Mpro of SARS-CoV-2 through different in silico drug repurposing techniques (Table 3). Lopinavir is the mostly suggested drug molecule for Mpro as recommended in recently published literature (Barros et al, 2020;Biembengut and de Arruda Campos Brasil de Souza, 2020;Chen Y. W. et al, 2020;Kumar and Singh, 2020;Mohamed et al, 2020;Mothay and Ramesh, 2020;Ortega et al, 2020;Pant et al, 2020;Shah et al, 2020). Besides, ritonavir (Barros et al, 2020;Chen Y. W. et al, 2020;Kumar and Singh, 2020;Mohamed et al, 2020;Mothay and Ramesh, 2020;Ortega et al, 2020;Pant et al, 2020;Shah et al, 2020), nelfinavir (Biembengut and de Arruda Campos Brasil de Souza, 2020;Chandel et al, 2020;Kumar and Singh, 2020;Mittal et al, 2020;Mohamed et al, 2020;Mothay and Ramesh, 2020), indinavir (Biembengut and de Arruda Campos Brasil de Souza, 2020;Hall and Ji, 2020;Mamidala et al, 2020;Mohamed et al, 2020;Shah et al, 2020), saquinavir (Barros et al, 2020;Biembengut and de Arruda Campos Brasil de Souza, 2020;Hall and Ji, 2020;Ortega et al, 2020;…”