In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation.
10.1007/s11655-021-3504-5
- Author:
Rajib HOSSAIN
1
;
Chandan SARKAR
1
;
Shardar Mohammad Hafiz HASSAN
1
;
Rasel Ahmed KHAN
2
;
Mohammad ARMAN
3
;
Pranta RAY
4
;
Muhammad Torequl ISLAM
1
;
Sevgi Durna DAŞTAN
5
;
Javad SHARIFI-RAD
6
;
Zainab M ALMARHOON
7
;
Miquel MARTORELL
8
;
William N SETZER
9
;
Daniela CALINA
10
Author Information
1. Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh.
2. Harmacy Discipline, Life Science School, Khulna University, Khulna, 9280, Bangladesh.
3. Department of Pharmacy, International Islamic University, Chittagong, Bangladesh.
4. Department of Biomedical Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China.
5. Department of Biology, Faculty of Science, Sivas Cumhuriyet University, Sivas, 58140, Turkey.
6. School of Medicine, University of Azuay, Cuenca, Ecuador. javad.sharifirad@gmail.com.
7. Department of Chemistry, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia.
8. Department of Nutrition and Dietetics, Faculty of Pharmacy, and Centre for Healthy Living, University of Concepción, Concepción, 4070386, Chile.
9. Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL, 35899, USA.
10. Department of Clinical Pharmacy, University of Medicine and Pharmacy of Craiova, Craiova, 200349, Romania.
- Publication Type:Journal Article
- Keywords:
SARS-CoV-2;
molecular docking;
natural products-derived anti-SARS-CoV-2 candidates;
nonstructural proteins;
structural proteins
- MeSH:
Animals;
Antiviral Agents/therapeutic use*;
Biological Products/pharmacology*;
COVID-19/drug therapy*;
Humans;
Mice;
Molecular Docking Simulation;
SARS-CoV-2
- From:
Chinese journal of integrative medicine
2022;28(3):249-256
- CountryChina
- Language:English
-
Abstract:
OBJECTIVE:To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses.
METHODS:In this study, we performed an in-silico survey of 25 potential natural compounds acting against SARS-CoV-2. Molecular docking studies were carried out using compounds against 3-chymotrypsin-like protease (3CLPRO), papain-like protease (PLPRO), RNA-dependent RNA polymerase (RdRp), non-structural protein (nsp), human angiotensin converting enzyme 2 receptor (hACE2R), spike glycoprotein (S protein), abelson murine leukemia viral oncogene homolog 1 (ABL1), calcineurin-nuclear factor of activated T-cells (NFAT) and transmembrane protease serine 2.
RESULTS:Among the screened compounds, amentoflavone showed the best binding affinity with the 3CLPRO, RdRp, nsp13, nsp15, hACE2R. ABL1 and calcineurin-NFAT; berbamine with hACE2R and ABL1; cepharanthine with nsp10, nsp14, nsp16, S protein and ABL1; glucogallin with nsp15; and papyriflavonol A with PLPRO protein. Other good interacting compounds were juglanin, betulinic acid, betulonic acid, broussooflavan A, tomentin A, B and E, 7-methoxycryptopleurine, aloe emodin, quercetin, tanshinone I, tylophorine and furruginol, which also showed excellent binding affinity towards a number of target proteins. Most of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this study.
CONCLUSION:Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2.
