Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection

• Published in: Scientific reports Vol. 11; no. 1; p. 6397
• Main Authors: Assis, Letícia C, de Castro, Alexandre A, de Jesus, João P A, Nepovimova, Eugenie, Kuca, Kamil, Ramalho, Teodorico C, La Porta, Felipe A
• Format: Journal Article
• Language: English
• Published: England Nature Publishing Group 18.03.2021; Nature Publishing Group UK; Nature Portfolio
• Subjects: Bioactive compounds; Biological activity; Computer applications; Computer Simulation; Coronaviruses; COVID-19; COVID-19 - drug therapy; Density Functional Theory; Drug Evaluation, Preclinical; Isomers; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; Pandemics; Physicochemical properties; Quinolines - chemistry; Quinolines - therapeutic use; SARS-CoV-2 - chemistry; Severe acute respiratory syndrome coronavirus 2
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-021-85280-9

A new and more aggressive strain of coronavirus, known as SARS-CoV-2, which is highly contagious, has rapidly spread across the planet within a short period of time. Due to its high transmission rate and the significant time-space between infection and manifestation of symptoms, the WHO recently declared this a pandemic. Because of the exponentially growing number of new cases of both infections and deaths, development of new therapeutic options to help fight this pandemic is urgently needed. The target molecules of this study were the nitro derivatives of quinoline and quinoline N-oxide. Computational design at the DFT level, docking studies, and molecular dynamics methods as a well-reasoned strategy will aid in elucidating the fundamental physicochemical properties and molecular functions of a diversity of compounds, directly accelerating the process of discovering new drugs. In this study, we discovered isomers based on the nitro derivatives of quinoline and quinoline N-oxide, which are biologically active compounds and may be low-cost alternatives for the treatment of infections induced by SARS-CoV-2.