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Molecules against COVID-19: An in Silico Approach for Drug Development

         

摘要

A large number of deaths have been caused by the severe acute respiratory syndrome coronavirus 2(SARS-CoV-2) worldwide, turning it into a serious and momentous threat to public health. This study tends to contribute to the development of effective treatment strategies through a computational approach, investigating the mechanisms in relation to the binding and subsequent inhibition of SARS-CoV-2 ribonucleic acid(RNA)-dependent RNA polymerase(RdRp). Molecular docking was performed to screen six naturally occurring molecules with antineoplastic properties(Ellipticine, Ecteinascidin, Homoharringtonine, Dolastatin 10, Halichondrin, and Plicamycin).Absorption, distribution, metabolism, and excretion(ADME) investigation was also conducted to analyze the druglike properties of these compounds. The docked results have clearly shown binding of ligands to the SARS-CoV-2 RdRp protein. Interestingly, all ligands were found to obey Lipinski’s rule of five. These results provide a basis for repurposing and using molecules, derived from plants and animals, as a potential treatment for the coronavirus disease 2019(COVID-19) infection as they could be effective therapeutics for the same.

著录项

  • 来源
    《电子科技学刊》 |2021年第1期|14-24|共11页
  • 作者单位

    1. Sri Venkateswara College;

    University of Delhi 2. Institute of Nuclear Medicine and Allied Sciences;

    Defence Research and Development Organization;

  • 原文格式 PDF
  • 正文语种 chi
  • 中图分类 药理学;
  • 关键词

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