Table 2 Binding free energy and average number of hydrogen bonds in the spike-ACE2 complex in the absence or presence of calcitriol estimated during the last 100-ns MD simulation (from 200 to 300 ns).

From: The impact of calcitriol and estradiol on the SARS-CoV-2 biological activity: a molecular modeling approach

Complexes

Binding free energy (kJ/mol)

Hydrogen bond numbers (Average)

(Spike protein-ACE2)

 − 2270.55

8.207

(Spike protein-calcitriol)/ACE2

 − 972.67

1.96

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