TY - JOUR
T1 - In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation
AU - Hossain, Rajib
AU - Sarkar, Chandan
AU - Hassan, Shardar Mohammad Hafiz
AU - Khan, Rasel Ahmed
AU - Arman, Mohammad
AU - Ray, Pranta
AU - Islam, Muhammad Torequl
AU - Daştan, Sevgi Durna
AU - Sharifi-Rad, Javad
AU - Almarhoon, Zainab M.
AU - Martorell, Miquel
AU - Setzer, William N.
AU - Calina, Daniela
N1 - Publisher Copyright:
© 2021, The Chinese Journal of Integrated Traditional and Western Medicine Press and Springer-Verlag GmbH Germany, part of Springer Nature.
PY - 2022/3
Y1 - 2022/3
N2 - 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.
AB - 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.
KW - SARS-CoV-2
KW - molecular docking
KW - natural products-derived anti-SARS-CoV-2 candidates
KW - nonstructural proteins
KW - structural proteins
UR - https://www.scopus.com/pages/publications/85121391727
U2 - 10.1007/s11655-021-3504-5
DO - 10.1007/s11655-021-3504-5
M3 - Artículo
C2 - 34913151
AN - SCOPUS:85121391727
SN - 1672-0415
VL - 28
SP - 249
EP - 256
JO - Chinese Journal of Integrative Medicine
JF - Chinese Journal of Integrative Medicine
IS - 3
ER -