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Table 2 Determination of binding free energy of docking interactions between melanine, eumelanine, l-dopaquinone and l-dopa with human furin (4RYD) using iGEMDOCK

From: Synergy of melanin and vitamin-D may play a fundamental role in preventing SARS-CoV-2 infections and halt COVID-19 by inactivating furin protease

Receptor Ligand Binding Free Energy (kcal/mol) Van der waal Energy (kcal/mol) Hbond Energy (kcal/mol) Electrostatic Energy (kcal/mol) Ligand inding Sites
4RYD:A – Human Furin Melanine −95.25 − 79.46 −15.79 0 HIS194, ASP258, ALA292, SER253, TRP254, GLY255, SER293, GLY294,, ASN295, THR367
4RYD:A – Human Furin Eumelanine −119.51 −93.09 −23.45 − 2.98 ARG197, ASP154, ASP191, ARG193, ARG197, GLU257, HIS364, THR365, HIS194, LEU227
4RYD:A – Human Furin L-Dopaquinone −77 −41.99 −28.26 −6.75 ARG197, ARG193, HIS194, ARG197, HIS364, THR365
4RYD:A – Human Furin L-DOPA −77.15 −46.9 −29.72 −0.53 PRO256, ASP258, SER293, GLY294, ASN295, ASP306, SER368, TRP254, GLY255