作者
Abderahmane Linani, Khedidja Benarous, Leila Bou-Salah, Mohamed Yousfi, Souraya Goumri-Said
发表日期
2022/3
期刊
International Journal of Peptide Research and Therapeutics
卷号
28
期号
2
页码范围
55
出版商
Springer Netherlands
简介
The 2019-novel coronavirus has unfolded everywhere in the world and obliged a billion human beings in open confinement, whereas many treatments, and vaccines have been proposed towards this pandemic. The main protease (Mpro) is an attractive drug target due to the fact that it is the essential protein for virus invasion. This research tests in silico the effect of five vitamins towards Mpro, by employing molecular docking (MD), molecular dynamics simulation (MDS) with molecular mechanics–Poisson–Boltzmann surface area (MM–PBSA) studies. To achieve this work, we have applied some software’s as Autodock Vina, Discovery Studio Visualizer, APBS, and GROMACS. The inhibitors used were decided entirely on the basis of their importance in the production of red blood cells that prevent anemia, in lymphocyte immune system responses, in the regulation of reactive oxygen species production, such as …
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