Table 3.
Detailed information of chemistry of the selected vitamins and their mode interaction with SARS-CoV-2 main protease.
| Name | Distance | Category | Types | From | Chemical Role | To | Chemical Role |
|---|---|---|---|---|---|---|---|
| Folacin protein complex | |||||||
| A:THR24:OG1 - :Folacin:O24 | 2.98648 | Hydrogen Bond | Conventional Hydrogen Bond | A:THR24:OG1 | H-Donor | :Folacin:O24 | H-Acceptor |
| A:THR25:OG1 - :Folacin:O24 | 3.03082 | A:THR25:OG1 | :Folacin:O24 | ||||
| A:THR26:N - :Folacin:O16 | 3.01864 | A:THR26:N | :Folacin:O16 | ||||
| A:THR45:OG1 - :Folacin:O23 | 2.78028 | A:THR45:OG1 | :Folacin:O23 | ||||
| A:SER46:N - :Folacin:O23 | 3.03409 | A:SER46:N | :Folacin:O23 | ||||
| A:SER46:OG - :Folacin:O23 | 2.84247 | A:SER46:OG | :Folacin:O23 | ||||
| A:SER144:N - :Folacin:O5 | 3.27256 | A:SER144:N | :Folacin:O5 | ||||
| A:SER144:OG - :Folacin:O5 | 2.9634 | A:SER144:OG | :Folacin:O5 | ||||
| A:SER144:OG - :Folacin:N3 | 3.23905 | A:SER144:OG | :Folacin:N3 | ||||
| A:CYS145:N - :Folacin:O5 | 3.21622 | A:CYS145:N | :Folacin:O5 | ||||
| A:CYS145:SG - :Folacin:N7 | 3.35245 | A:CYS145:SG | :Folacin:N7 | ||||
| A:CYS145:SG - :Folacin:O5 | 3.33679 | A:CYS145:SG | :Folacin:O5 | ||||
| A:GLU166:N - :Folacin:N33 | 3.30538 | A:GLU166:N | :Folacin:N33 | ||||
| :Folacin:O5 - A:LEU141:O | 2.99553 | :Folacin:O5 | A:LEU141:O | ||||
| :Folacin:N1 - A:PHE140:O | 3.18167 | :Folacin:N1 | A:PHE140:O | ||||
| :Folacin:N1 - A:GLU166:OE2 | 3.17136 | :Folacin:N1 | A:GLU166:OE2 | ||||
| :Folacin - A:CYS145 | 5.07158 | Hydrophobic | Pi-Alkyl | :Folacin | Pi-Orbitals | A:CYS145 | Alkyl |
| :Folacin - A:CYS145 | 5.27906 | :Folacin | A:CYS145 | ||||
| Riboflavin protein complex | |||||||
| A:SER144:OG - :Riboflavin:O6 | 2.98399 | Hydrogen Bond | Conventional Hydrogen Bond | A:SER144:OG | H-Donor | :Riboflavin:O6 | H-Acceptor |
| :Riboflavin:O3 - A:GLU166:O | 3.26207 | :Riboflavin:O3 | A:GLU166:O | ||||
| :Riboflavin:O5 - A:HIS163:NE2 | 2.98949 | :Riboflavin:O5 | A:HIS163:NE2 | ||||
| :Riboflavin:O6 - A:LEU141:O | 3.18437 | :Riboflavin:O6 | A:LEU141:O | ||||
| A:MET165:SD - :Riboflavin:O2 | 3.31579 | Other | Sulfur-X | A:MET165:SD | Sulfur | :Riboflavin:O2 | O,N,S |
| A:HIS41 - :Riboflavin | 4.70797 | Hydrophobic | Pi-Pi T-shaped | A:HIS41 | Pi-Orbitals | :Riboflavin | Pi-Orbitals |
| A:HIS41 - :Riboflavin | 5.25721 | A:HIS41 | :Riboflavin | Pi-Orbitals | |||
| :Riboflavin - A:MET49 | 5.01167 | Pi-Alkyl | :Riboflavin | A:MET49 | Alkyl | ||
| :Riboflavin - A:MET165 | 4.90586 | :Riboflavin | A:MET165 | ||||
| Phylloquinone oxide protein complex | |||||||
| A:GLY143:N - :Phylloquinone oxide:O2 | 2.94657 | Hydrogen Bond | Conventional Hydrogen Bond | A:GLY143:N | H-Donor | :Phylloquinone oxide:O2 | H-Acceptor |
| A:SER144:N - :Phylloquinone oxide:O2 | 3.04349 | A:SER144:N | :Phylloquinone oxide:O2 | ||||
| A:CYS145:N - :Phylloquinone oxide:O2 | 3.08497 | A:CYS145:N | :Phylloquinone oxide:O2 | ||||
| A:MET165 - :Phylloquinone oxide | 4.77648 | Hydrophobic | Alkyl | A:MET165 | Alkyl | :Phylloquinone oxide | Alkyl |
| :Phylloquinone oxide - A:LEU27 | 5.4606 | Pi-Alkyl | :Phylloquinone oxide | Pi-Orbitals | A:LEU27 | ||
| :Phylloquinone oxide - A:CYS145 | 4.63063 | A:CYS145 | |||||