TABLE 1.
(a.) Thermodynamic properties of HNP‐hn‐HNPH 2 and Ti[(HNP‐hn‐HNP)Cl2].2H2O obtained by “density functional theory,” (b.) binding affinity, nonbonding interaction, and (c.) pharmacokinetic properties of HNP‐Hn‐HNPH2 and hydroxychloroquine with SARS Cov‐2
| a. Thermodynamic properties | b. Binding affinity, nonbonding interaction | ||||||
| Property | HNP‐hn‐HNPH 2 | Ti[(HNP‐hn‐HNP)(H2O)2Cl2] | Name | Binding affinity (kcal/mol) | Residues in contact | Interaction type | Distance (Å) |
| Electronic energy (Hartree) | −652.7109 | −1400.953 | HNP‐hn‐HNPH2 | −6.3 | Gln110 | H | 2.4452 |
| Enthalpy (Hartree) | −652.8021 | −1400.952 | Gln110 | C | 3.0672 | ||
| Gibb's free energy (Hartree) | −653.3249 | −1401.031 | Phe294 | Pp | 3.8712 | ||
| Dipole moment (D) | 1.9703 | 7.309 | Phe294 | Pp | 3.8836 | ||
| 𝜀HOMO (eV) | −8.5669 | −5.2115 | HCQ | −5.8 | Tyr154 | H | 2.47092 |
| 𝜀LUMO (eV) | −0.8640 | −3.3103 | Gln110 | H | 2.80338 | ||
| Gap (El‐Ev) eV | 7.70285 | 1.9012 | Thr111 | H | 2.89271 | ||
| Hardness | 3.8514 | 7.309 | Asp153 | C | 2.43213 | ||
| Softness | 0.2596 | 1.0519 | Gln110 | C | 2.56382 | ||
| Thr111 | C | 2.29355 | |||||
| Arg298 | A | 3.77516 | |||||
| c. Pharmacokinetic parameters | |||||||
| Drug | Blood brain barrier | Human intestinal absorption | P‐glyco protein inhibitor | hERG | Carcinogen | Rat acute toxicity LD50 (mol/kg) | |
| HNP‐hn‐HNPH2 | +(0.6626) | +(0.9282) | NI(0.7147) | SI(0.6178) | NC(0.8182) | 2.2838 | |
| HCQ | +(0.5602) | +(0.9892) | NI(0.7297) | WI(0.6798) | NC(0.8370) | 2.6348 | |
Abbreviations: A, alkyl; C, carbon hydrogen bond; H, conventional hydrogen bond; NC, non‐carcinogen; NI, non‐inhibitor; PA, Pi‐alkyl; WI, weak inhibitor.