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.
Keywords: SARS-CoV-2; molecular docking; natural products-derived anti-SARS-CoV-2 candidates; nonstructural proteins; structural proteins.
【저자키워드】 SARS-CoV-2, molecular docking, nonstructural proteins, natural products-derived anti-SARS-CoV-2 candidates, structural proteins., 【초록키워드】 coronavirus, S protein, T-cells, spike glycoprotein, molecular docking, quercetin, drug, 3CL pro, protease, severe acute respiratory syndrome Coronavirus, anti-SARS-CoV-2, angiotensin converting enzyme, binding affinity, nsp13, Papain-like protease, Protein, nonstructural proteins, nsp10, nsp14, emodin, non-structural protein, RdRP, RNA-dependent RNA polymerase, structural proteins, Cepharanthine, target, receptor, molecular, T-cell, in-silico, Other, leukemia, 3CL, human coronaviruses, compounds, Nsp15, angiotensin, Chymotrypsin-like protease, betulinic acid, natural, acute respiratory syndrome, Serine, tanshinone, acute respiratory syndrome coronavirus, enzyme, Molecular docking study, Compound, chymotrypsin, Papain, transmembrane, these compounds, target proteins, molecular docking studies, target protein, derivative, ABL1, calcineurin, homolog, MOST, NFAT, murine, serine 2, berbamine, glucogallin, juglanin, tanshinone I, performed, carried, screened, activated, these compound, acting, 【제목키워드】 Screening, Simulation, natural, product, Potential,