Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study

被引:626
|
作者
Elfiky, Abdo A. [1 ]
机构
[1] Cairo Univ, Dept Biophys, Fac Sci, Giza, Egypt
关键词
COVID-19; SARS-CoV-2; RdRp; Molecular docking; Structural bioinformatics; Drug repurposing; PROTEIN; OPTIMIZATION; CORONAVIRUS; INHIBITORS; IDX-184; QUALITY; BINDING; DRUGS;
D O I
10.1016/j.lfs.2020.117592
中图分类号
R-3 [医学研究方法]; R3 [基础医学];
学科分类号
1001 ;
摘要
Aims: A new human coronavirus (HCoV), which has been designated SARS-CoV-2, began spreading in December 2019 in Wuhan City, China causing pneumonia called COVID-19. The spread of SARS-CoV-2 has been faster than any other coronaviruses that have succeeded in crossing the animal-human barrier. There is concern that this new virus will spread around the world as did the previous two HCoVs-Severe Acute Respiratory Syndrome (SARS) and Middle East Respiratory Syndrome (MERS)-each of which caused approximately 800 deaths in the years 2002 and 2012, respectively. Thus far, 11,268 deaths have been reported from the 258,842 confirmed infections in 168 countries. Main methods: In this study, the RNA-dependent RNA polymerase (RdRp) of the newly emerged coronavirus is modeled, validated, and then targeted using different anti-polymerase drugs currently on the market that have been approved for use against various viruses. Key findings: The results suggest the effectiveness of Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir as potent drugs against SARS-CoV-2 since they tightly bind to its RdRp. In addition, the results suggest guanosine derivative (IDX-184), Setrobuvir, and YAK as top seeds for antiviral treatments with high potential to fight the SARS-CoV-2 strain specifically. Significance: The availability of FDA-approved anti-RdRp drugs can help treat patients and reduce the danger of the mysterious new viral infection COVID-19. The drugs mentioned above can tightly bind to the RdRp of the SARS-CoV-2 strain and thus may be used to treat the disease. No toxicity measurements are required for these drugs since they were previously tested prior to their approval by the FDA.
引用
收藏
页数:6
相关论文
共 50 条
  • [1] Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARSCoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study (vol 253, 117592, 2020)
    Elfiky, Abdo A.
    [J]. LIFE SCIENCES, 2020, 258
  • [2] Comparative molecular docking and simulation analysis of molnupiravir and remdesivir with SARS-CoV-2 RNA dependent RNA polymerase (RdRp)
    Patil, Shashank M.
    Maruthi, K. R.
    Bajpe, Shrisha Naik
    Vyshali, V. M.
    Sushmitha, S.
    Akhila, Chagalamari
    Ramu, Ramith
    [J]. BIOINFORMATION, 2021, 17 (11) : 932 - 939
  • [3] Mechanistic insight on the remdesivir binding to RNA-Dependent RNA polymerase (RdRp) of SARS-cov-2
    Arba, Muhammad
    Wahyudi, Setyanto Tri
    Brunt, Dylan J.
    Paradis, Nicholas
    Wu, Chun
    [J]. COMPUTERS IN BIOLOGY AND MEDICINE, 2021, 129
  • [4] Remdesivir analogs against SARS-CoV-2 RNA-dependent RNA polymerase
    Ahmed, Sinthyia
    Mahtarin, Rumana
    Islam, Md Shamiul
    Das, Susmita
    Al Mamun, Abdulla
    Ahmed, Sayeda Samina
    Ali, Md Ackas
    [J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (21): : 11111 - 11124
  • [5] SARS-CoV-2 RNA Dependent RNA polymerase (RdRp) - A drug repurposing study
    Ahmad, Jamshaid
    Ikram, Saima
    Ahmad, Fawad
    Rehman, Irshad Ur
    Mushtaq, Maryam
    [J]. HELIYON, 2020, 6 (07)
  • [6] Molecular docking analysis of SARS-CoV-2 linked RNA dependent RNA polymerase (RdRp) with compounds from Plectranthus amboinicus
    Selvaraj, Jayaraman
    Rekha, Umapathy Vidhya
    Fathima, Shazia J. H.
    Sivabalan, Venkatacalam
    Ponnulakshmi, Rajagopal
    Vishnupriya, Veeraraghavan
    Kullappan, Malathi
    Sreekandan, Radhika Nalinakumari
    Mohan, Surapaneni Krishna
    [J]. BIOINFORMATION, 2021, 17 (01) : 167 - +
  • [7] Revealing the Inhibition Mechanism of RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 by Remdesivir and Nucleotide Analogues: A Molecular Dynamics Simulation Study
    Wakchaure, Padmaja D.
    Ghosh, Shibaji
    Ganguly, Bishwajit
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 124 (47): : 10641 - 10652
  • [8] Modeling the Binding Mechanism of Remdesivir, Favilavir, and Ribavirin to SARS-CoV-2 RNA-Dependent RNA Polymerase
    Bylehn, Fabian
    Menendez, Cintia A.
    Perez-Lemus, Gustavo R.
    Alvarado, Walter
    de Pablo, Juan J.
    [J]. ACS CENTRAL SCIENCE, 2021, 7 (01) : 164 - 174
  • [9] A computational approach to drug repurposing against SARS-CoV-2 RNA dependent RNA polymerase (RdRp)
    Ribaudo, Giovanni
    Ongaro, Alberto
    Oselladore, Erika
    Zagotto, Giuseppe
    Memo, Maurizio
    Gianoncelli, Alessandra
    [J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (03): : 1101 - 1108
  • [10] In silico evaluation of potential inhibitory activity of remdesivir, favipiravir, ribavirin and galidesivir active forms on SARS-CoV-2 RNA polymerase
    Celik, Ismail
    Erol, Meryem
    Duzgun, Zekeriya
    [J]. MOLECULAR DIVERSITY, 2022, 26 (01) : 279 - 292