In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking was written by Cavasotto, Claudio N.;Di Filippo, Juan I.. And the article was included in Molecular Informatics in 2021.HPLC of Formula: 145040-37-5 This article mentions the following:
In Dec. 2019, an infectious disease caused by the coronavirus SARS-CoV-2 appeared in Wuhan, China. This disease (COVID-19) spread rapidly worldwide, and on March 2020 was declared a pandemic by the World Health Organization (WHO). Today, over 21 million people have been infected, with more than 750.000 casualties. Today, no vaccine or antiviral drug is available. While the development of a vaccine might take at least a year, and for a novel drug, even longer; finding a new use to an old drug (drug repurposing) could be the most effective strategy. We present a docking-based screening using a quantum mech. scoring of a library built from approved drugs and compounds undergoing clin. trials, against three SARS-CoV-2 target proteins: the spike or S-protein, and two proteases, the main protease and the papain-like protease. The S-protein binds directly to the Angiotensin Converting Enzyme 2 receptor of the human host cell surface, while the two proteases process viral polyproteins. Following the anal. of our structure-based compound screening, we propose several structurally diverse compounds (either FDA-approved or in clin. trials) that could display antiviral activity against SARS-CoV-2. Clearly, these compounds should be further evaluated in exptl. assays and clin. trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against COVID-19. In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5HPLC of Formula: 145040-37-5).
1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).HPLC of Formula: 145040-37-5
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem