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nSARS-CoV2 causes pneumonia and acute respiratory distress syndrome that involves exacerbated pro-inflammatory cytokines hyperproduction. ZICURMA, zing-curcuma is a tonic developed from ginger, turmeric, and curcuma that may be adequate to remedy nSARS-CoV2 infections. Therefore, this study aims to predict the effectiveness and possible inhibition of potentially bioactive compounds in ZICURMA against pro-inflammatory cytokines through a molecular docking approach. Three bioactive compounds were identified and extracted from KnapSackFamily, namely bisacumol, curcumin and desmetoxycurcumin; then, the 3D structures were generated from PubChem. The protein targets were prepared using an open babel program integrated into PyRx 0.8; there were TN-α, IL-6 / IL-6R, and IL-1 / IL-1R, respectively. The results showed that the ligands had moderate to solid binding affinity with values ranging from –5.0 kcal/mol to –9.0 kcal/mol. However, it offers a mismatch of bonds, including between curcumin compounds and IL-6, IL-6R, IL-1R and IL-1ß. In silico simulation proves that the bioactive compound in ZICURMA does not allow binding to IL-6, IL-6R, IL-1R and IL-1ß proteins. However, it cannot be used as a standard reference to determine the feasibility of bisacumol, desmethoxycurcumin, and curcumin as an anti-viral candidate. Further in-vitro researches should be conducted to validate the potency of ZICURMA as an anti-viral infection. HIGHLIGHTS The main finding of this research includes: The ZIRCUMA or a tonic beverage produced using Zingiber officinale (ginger), Curcuma domestica (turmeric) and C. xanthorhiza (curcuma) contain three most identical bioactive compound, bisacumol, curcumin, and desmethoxycurcumin Bisacumol, curcumin, and desmethoxycurcumin potentially have a strong interact to inflammatory cytokine (that involved in COVID-19 infection) in in-silico simulation The binding interaction is dominated by conventional H-bonds that representing a strong type of interaction. However, the presence of unfavorable donor-donor and unfavorable acceptor-acceptor binding in several interaction should be noted as a possible incompatibility junction Even though it has a strong interaction in in-silico model, the main bioavailability mechanism of bisacumol, curcumin, and desmethoxycurcumin as immunomodulator related to the COVID-19 systemic inflammation in lung organ still unclear GRAPHICAL ABSTRACT |
