PMC:7441777 / 28837-32893 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7441777","sourcedb":"PMC","sourceid":"7441777","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7441777","text":"3.2.2. Binding free energy analysis\nWe predicted the binding free energy of all nine complexes by utilizing the MM-PBSA scheme, and four polyphenols, namely EGCG, TF3, TF2b, and TF2a, displayed a higher estimated affinity compared to remdesivir as depicted in Figure 4. Various components of the binding free energy of EGCG, TF3, TF2b, and TF2a are reported in Table 4. The remaining four polyphenols which showed lower estimated affinity compare to remdesivir are shown in Table S2 in Supplementary Information. It can be noted from Figure 4 that the intermolecular van der Waals (ΔEvdW) and electrostatic (ΔEelec) terms are favorable for the ligand binding, whereas the desolvation of polar groups (ΔGpol) opposes the complex formation. Non-polar solvation free energy (ΔGnp) is favorable to the binding for all cases. A similar trend was observed in our earlier study (Sk, Roy, Jonniya, et al., 2020).\nFigure 4. Energy components (kcal/mol) for the binding of remdesivir and four polyphenols to RdRp receptor. ΔEvdW, van der Waals interaction; ΔEele, electrostatic interaction in the gas phase; ΔGpol, polar solvation energy; ΔGnp, non-polar solvation energy, and ΔGbind, estimated binding affinity.\nTable 4. Energetic components of the binding free energy of RdRp and natural polyphenols along with remdesivir complexes in kcal/mol. Data are represented as average ± SEM.\nComponents Remdesivir EGCG TF3 TF2b TF2a\nΔEvdW −31.85 ± 0.15 −25.11 ± 0.18 −37.82 ± 0.21 −30.66 ± 0.23 −22.55 ± 0.19\nΔEelec −98.40 ± 0.70 −69.38 ± 0.73 −123.63 ± 0.88 −47.18 ± 0.64 −95.28 ± 1.27\nΔGpol 109.97 ± 0.57 71.62 ± 0.48 124.47 ± 0.58 55.01 ± 0.49 94.94 ± 1.10\nΔGnp −4.29 ± 0.01 −4.15 ± 0.01 −5.29 ± 0.01 −3.91 ± 0.01 −4.28 ± 0.02\naΔGsolv 105.68 ± 0.57 67.47 ± 0.48 119.18 ± 0.58 51.1 ± 0.49 90.66 ± 1.10\nbΔGpol + elec 11.57 ± 0.90 2.24 ± 0.87 0.84 ± 1.05 7.83 ± 0.80 −0.34 ± 1.68\ncΔEMM −130.25 ± 0.71 −94.49 ± 0.75 −161.45 ± 0.90 −77.84 ± 0.68 −117.83 ± 1.28\nΔGbindSim −24.57 ± 0.91 −27.02 ± 0.89 −42.27 ± 1.07 −26.74 ± 0.83 −27.17 ± 1.69\na ΔGsolv = ΔGnp + ΔGpol,\nb ΔGpol + elec = ΔEelec + ΔGpol,\nc ΔEMM = ΔEvdW + ΔEelec. It is evident from Table 4 that for all complexes, ΔEvdW varies between −22.55 kcal/mol and −37.82 kcal/mol while ΔEelec ranges from −47.18 kcal/mol to −123.63 kcal/mol. Furthermore, in the cases of RdRp/remdesivir, RdRp/EGCG, RdRp/TF3, and RdRp/TF2b, ΔEele is over-compensated by the desolvation energy (ΔGpol), indicating that the sum of these two components, ΔGpol + elec, is unfavorable to the binding and varies between 0.84 kcal/mol and 11.57 kcal/mol (see Table 4) and similar results are found for RdRp/myricetin, RdRp/quercetagetin, RdRp/hesperidin, and RdRp/TF1 (see Table S2 in Supplementary Information). In contrast, in the case of RdRp/TF2a, ΔGpol + elec, is favorable to the complexation (ΔGpol + elec = −0.34 kcal/mol). Overall, this suggests that the complex formation is mainly driven by the van der Waals interactions between polyphenols as well as remdesivir and RdRp. Therefore, hydrophobic residues in the binding pocket played a crucial role in the complexation process.\nThe estimated binding free energy (ΔGbind) of remdesivir, EGCG, TF3, TF2b, and TF2a were −24.57, −27.02, −42.27, −26.74 and −27.17 kcal/mol, respectively (Table 4) and myricetin, quercetagetin, hesperidin and TF1 show lower binding affinity compared to that of remdesivir (Table S2 in the Supplementary Information). This suggests that polyphenol TF3 binds most strongly to RdRp, followed by TF2a and EGCG. The potency of the five inhibitors decreases in the following order: TF3 \u003e TF2a \u003e EGCG \u003e TF2b \u003e remdesivir. TF3 binds most strongly to RdRp because both ΔEvdW and ΔEelec are more favorable to the binding compared to the other inhibitors. Similarly, TF2a binds more strongly to RdRp compared to EGCG or TF2b because ΔGpol + elec is favorable for TF2a (ΔGpol + elec = −0.34 kcal/mol) while it is found to be unfavorable for EGCG (ΔGpol + elec = 2.24 kcal/mol) and TF2b (ΔGpol + elec = 7.83 kcal/mol).","divisions":[{"label":"label","span":{"begin":0,"end":6}},{"label":"title","span":{"begin":8,"end":36}},{"label":"p","span":{"begin":37,"end":905}},{"label":"figure","span":{"begin":906,"end":1204}},{"label":"label","span":{"begin":906,"end":915}},{"label":"caption","span":{"begin":917,"end":1204}},{"label":"p","span":{"begin":917,"end":1204}},{"label":"table-wrap","span":{"begin":1205,"end":2156}},{"label":"label","span":{"begin":1205,"end":1213}},{"label":"caption","span":{"begin":1215,"end":1378}},{"label":"p","span":{"begin":1215,"end":1378}},{"label":"table","span":{"begin":1379,"end":2070}},{"label":"tr","span":{"begin":1379,"end":1424}},{"label":"th","span":{"begin":1379,"end":1389}},{"label":"th","span":{"begin":1391,"end":1401}},{"label":"th","span":{"begin":1403,"end":1407}},{"label":"th","span":{"begin":1409,"end":1412}},{"label":"th","span":{"begin":1414,"end":1418}},{"label":"th","span":{"begin":1420,"end":1424}},{"label":"tr","span":{"begin":1425,"end":1505}},{"label":"td","span":{"begin":1425,"end":1430}},{"label":"td","span":{"begin":1432,"end":1445}},{"label":"td","span":{"begin":1447,"end":1460}},{"label":"td","span":{"begin":1462,"end":1475}},{"label":"td","span":{"begin":1477,"end":1490}},{"label":"td","span":{"begin":1492,"end":1505}},{"label":"tr","span":{"begin":1506,"end":1588}},{"label":"td","span":{"begin":1506,"end":1512}},{"label":"td","span":{"begin":1514,"end":1527}},{"label":"td","span":{"begin":1529,"end":1542}},{"label":"td","span":{"begin":1544,"end":1558}},{"label":"td","span":{"begin":1560,"end":1573}},{"label":"td","span":{"begin":1575,"end":1588}},{"label":"tr","span":{"begin":1589,"end":1666}},{"label":"td","span":{"begin":1589,"end":1594}},{"label":"td","span":{"begin":1596,"end":1609}},{"label":"td","span":{"begin":1611,"end":1623}},{"label":"td","span":{"begin":1625,"end":1638}},{"label":"td","span":{"begin":1640,"end":1652}},{"label":"td","span":{"begin":1654,"end":1666}},{"label":"tr","span":{"begin":1667,"end":1741}},{"label":"td","span":{"begin":1667,"end":1671}},{"label":"td","span":{"begin":1673,"end":1685}},{"label":"td","span":{"begin":1687,"end":1699}},{"label":"td","span":{"begin":1701,"end":1713}},{"label":"td","span":{"begin":1715,"end":1727}},{"label":"td","span":{"begin":1729,"end":1741}},{"label":"tr","span":{"begin":1742,"end":1820}},{"label":"td","span":{"begin":1742,"end":1749}},{"label":"td","span":{"begin":1751,"end":1764}},{"label":"td","span":{"begin":1766,"end":1778}},{"label":"td","span":{"begin":1780,"end":1793}},{"label":"td","span":{"begin":1795,"end":1806}},{"label":"td","span":{"begin":1808,"end":1820}},{"label":"tr","span":{"begin":1821,"end":1901}},{"label":"td","span":{"begin":1821,"end":1834}},{"label":"td","span":{"begin":1836,"end":1848}},{"label":"td","span":{"begin":1850,"end":1861}},{"label":"td","span":{"begin":1863,"end":1874}},{"label":"td","span":{"begin":1876,"end":1887}},{"label":"td","span":{"begin":1889,"end":1901}},{"label":"tr","span":{"begin":1902,"end":1985}},{"label":"td","span":{"begin":1902,"end":1907}},{"label":"td","span":{"begin":1909,"end":1923}},{"label":"td","span":{"begin":1925,"end":1938}},{"label":"td","span":{"begin":1940,"end":1954}},{"label":"td","span":{"begin":1956,"end":1969}},{"label":"td","span":{"begin":1971,"end":1985}},{"label":"tr","span":{"begin":1986,"end":2070}},{"label":"td","span":{"begin":1986,"end":1995}},{"label":"td","span":{"begin":1997,"end":2010}},{"label":"td","span":{"begin":2012,"end":2025}},{"label":"td","span":{"begin":2027,"end":2040}},{"label":"td","span":{"begin":2042,"end":2055}},{"label":"td","span":{"begin":2057,"end":2070}},{"label":"table-wrap-foot","span":{"begin":2071,"end":2156}},{"label":"footnote","span":{"begin":2071,"end":2096}},{"label":"label","span":{"begin":2071,"end":2073}},{"label":"p","span":{"begin":2074,"end":2096}},{"label":"footnote","span":{"begin":2097,"end":2130}},{"label":"label","span":{"begin":2097,"end":2099}},{"label":"p","span":{"begin":2100,"end":2130}},{"label":"footnote","span":{"begin":2131,"end":2156}},{"label":"label","span":{"begin":2131,"end":2133}},{"label":"p","span":{"begin":2134,"end":2156}},{"label":"p","span":{"begin":2157,"end":3150}}],"tracks":[{"project":"LitCovid-PD-CLO","denotations":[{"id":"T187","span":{"begin":195,"end":196},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T188","span":{"begin":481,"end":483},"obj":"http://purl.obolibrary.org/obo/CLO_0008922"},{"id":"T189","span":{"begin":481,"end":483},"obj":"http://purl.obolibrary.org/obo/CLO_0050052"},{"id":"T190","span":{"begin":822,"end":823},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T191","span":{"begin":1742,"end":1743},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T192","span":{"begin":1821,"end":1822},"obj":"http://purl.obolibrary.org/obo/CLO_0001021"},{"id":"T193","span":{"begin":2071,"end":2072},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T194","span":{"begin":2097,"end":2098},"obj":"http: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