<italic style="font-style: italic">In Silico</italic> Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

Rajib Hossain; Chandan Sarkar; Shardar Mohammad Hafiz Hassan; Rasel Ahmed Khan; Mohammad Arman; Pranta Ray; Muhammad Torequl Islam; Sevgi Durna Daștan; Javad Sharifi-Rad; Zainab M. Almarhoon; Miquel Martorell; William N. Setzer; Daniela Calina

doi:10.1007/s11655-021-3504-5

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In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

Original Article | Updated：2022-03-18

- In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation
- Chinese Journal of Integrative Medicine Vol. 28, Issue 3, Pages: 249-256(2022)
- Affiliations：
  
  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.Beekeeping Development Application and Research Center,Sivas Cumhuriyet University, Sivas (58140), Turkey
  7.School of Medicine, University of Azuay, Cuenca, Ecuador
  8.Department of Chemistry, College of Science, King Saud University, Riyadh(11451), Saudi Arabia
  9.Department of Nutrition and Dietetics,Faculty of Pharmacy, and Centre for Healthy Living, University of Concepción, Concepción (4070386), Chile
  10.Department of Chemistry, University of Alabama in Huntsville, Huntsville,AL (35899), USA
  11.Aromatic Plant Research Center, 230 N 1200 E, Suite 100, Lehi, UT (84043), USA
  12.Department of Clinical Pharmacy, University of Medicine and Pharmacy of Craiova, Craiova (200349), Romania
- Author bio：
  
  Prof. Javad Sharifi-Rad, E-mail: javad.sharifirad@gmail.com
- Funds：
- DOI：10.1007/s11655-021-3504-5
  CLC：
- Published：01 March 2022，
  
  Published Online：15 December 2021，
  
  Accepted：13 January 2021
Scan for full text
Rajib Hossain, Chandan Sarkar, Shardar Mohammad Hafiz Hassan, et al. In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation. [J]. Chinese Journal of Integrative Medicine 28(3):249-256(2022)
DOI：

Rajib Hossain, Chandan Sarkar, Shardar Mohammad Hafiz Hassan, et al. In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation. [J]. Chinese Journal of Integrative Medicine 28(3):249-256(2022) DOI： 10.1007/s11655-021-3504-5.

摘要

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 (3CL

PRO

)

papain-like protease (PL

PRO

)

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 3CL

PRO

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 PL

PRO

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.

关键词

Keywords

SARS-CoV-2natural products-derived anti-SARS-CoV-2 candidatesstructural proteinsnonstructural proteinsmolecular docking

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Faculty of Chinese Medicine and State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology

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In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

DOI：10.1007/s11655-021-3504-5

摘要

Abstract

关键词

Keywords

references