ArticleScientific reports2021
Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B.Scientific reports · 2024Article
- Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection.Materials today. Communications · 2023Article
- Article
- Searching and designing potential inhibitors for SARS-CoV-2 Mpro from natural sources using atomistic and deep-learning calculations.RSC advances · 2021Article
- Article
- Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective.Scientific reports · 2021Article
- Prediction of repurposed drugs for Coronaviruses using artificial intelligence and machine learning.Computational and structural biotechnology journal · 2021Article
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Authors and funding
7 authors.
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Abstract
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.
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