Hydrosoluble and Liposoluble Vitamins: New Perspectives through ADMET Analysis
Abstract
:1. Introduction
2. Materials and Methods
- -
- The Lipinski Rule—The Rule of the 5 Violations (Ro5) (n_LipinskiViolations) The basic rule according to Lipinski et al. [46] which states that for four properties, MW ≤ 500, HBD≤ 5, HBA≤ 10 and logP ≤ 5. If two properties are outside the domain, poor absorption or permeability is possible, even acceptable (/max_lipinski).
- -
- -
- The EGAN rule, or Bad/Good oral bioavailability rule, which also may be good or not good, stipulates, according to Egan et al. [47], that the following conditions must be met: 0 ≥ tPSA ≤ 132 if −1 ≥ logP ≤ 6
- -
- The GSK 4/400 rule limits the logP values of the considered compounds to be less than 4 and the molecular mass (MW) to be less than 400 Da, and requires that the generated ADMET profile be favourable [43]: logP < 4 and MW < 400.
- -
- Pfizer rule 3/75 specifies that compounds with logP > 3 and low tPSA < 75 are about 2.5 times more likely to be toxic than to be clean [44].
- -
- State (Compound Final Status) represents the state of the compound after all the rules have been applied (i.e., accepted, intermediate or response—Accepted, Intermediate or Rejected).
3. Results
3.1. Position of Physico-Chemical Properties of the Vitamins
3.2. Complexity of Hydro-Soluble Vitamins and Liposoluble Vitamins
3.3. Assessment of the Permeability and Metabolic Stability of the Hydrosoluble and Liposoluble Vitamins
3.4. Statistical Analysis of Positioning of the Properties of the Hydro- and Liposoluble Vitamins (Red Point) against Properties of Other Drugs Found in DrugBank (Yellow Dots) and Edrugs (Blue)
3.5. Estimation of Oral Absorption of the Hydrosoluble Vitamins and Liposoluble Vitamins
3.6. Toxicity Assessment of the Hydrosoluble and Liposoluble Vitamins
- for vit B8, HBA = 12 > 10 and HBD = 6 > 5
- for vit B9, HBA = 13 > 10 and HBD = 7 > 5
4. Discussion
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Acknowledgments
Conflicts of Interest
References
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Hydro-Soluble Vitamins | |
---|---|
Vitamin C—Ascorbic acid—C6H8O6, MW = 176.12 g/mol. [3] | Vitamin B1—Thiamine—C12H17N4OS+, Molar mass MW = 265.35 g/mol. |
|
|
Vitamin B2—Riboflavin—C17H20N4O6, Molar mass MW = 376.36 g/mol. | Vitamin B3—Niacin—C6NH5O2, Molar mass MW = 122.13 g/mol. |
|
|
Vitamin B4—Adenine—C5H5N5 molar mass MW = 135.13 g/mol. | Vitamin B5—Pantothenic acid—C9H17NO5, molar mass MW = 219.24 g/mol |
|
|
Vitamin B6—Pyridoxine—C8H11NO3, MW = 169.18 g/mol, Pyridoxamine C8H12N2O2, MW = 168.2g/mol, pyridoxal—C8H9NO3, MW = 167.16 g/mol. | Vitamin B7—Biotine—C10H16N2O3S, MW = 244.31 g/mol. |
|
|
Vitamin B8—Adenosine monofosfat, adenilic acid-C10H14N5O7P, MW = 347.22 g/mol. | Vitamin B9—folic acid —C19H19N7O6, MW = 441.40 g/mol. |
|
|
Vitamin BT—L-carnitine or Levocarnitine—C7H15NO3, MW = 161.199 g/mol. | Vitamin B13—Acid orotic—C5H4N2O4, MW = 156.10 g/mol. |
|
|
Vitamin B12—Cyanocobalamin, hydroxocobalamin, methylcobalamin, adenosylcobalamin— C63H88CoN14O14P, MW = 1355.388 g/mol | |
| |
Lipo-soluble vitamins | |
Vitamin A—Retinol—C20H30O, MW = 286.45 g/mol, Retinal—C20H28O, MW = 284.44 g/mol, retinoic acid—C20H28O2, MW = 233.43 g/mol, Carotenoide; beta carotene. | Vitamin E α-tocopherol—C29H50O2, MW = 430.71 g/mol, β-tocoferol—C28H48O2, MW = 416.68 g/mol, γ-tocoferol—C28H48O2, MW = 416.68 g/mol, δ-tocoferol—C27H46O2, MW =402.65 g/mol |
|
|
Vitamin K—includes 2 natural vitamins: vitamin K1 —phylloquinone —C31H46O2, MW = 450.7 g/mol and vitamin K2 —menaquinone-4 — C31H40O2, MW= 444.6 g/mol | Vitamin D—Ergocalciferol (D2)—C28H44O, MW = 396.65 g/mol and cholecalciferol (D3)—C27H44O, MW = 348.648 g/mol. |
|
|
Vitamin | Oral Bioavailability | Drug Safety Profiling Toxicity | ||||||
---|---|---|---|---|---|---|---|---|
Lipinski RO5 | Veber Rule | Egan Rule | Bayer Oral Physchem Score | GSK 4/400 Rule | Pfizer 3/75 Rule | Phospho | Lilly Medchem Rules | |
Lipidosis | ||||||||
Non Inducer | ||||||||
B1 | 0 | good | good | 0 | good | good | Non inducer | Quaternary aryl |
B2 | 0 | good | good | 2 | good | good | Non inducer | Anthracene het |
B3 | 0 | good | good | 0 | good | warning | Non inducer | pass |
B4 | 0 | good | good | 0 | good | good | Non inducer | pass |
B5 | 0 | good | good | 0 | good | good | Non inducer | pass |
B6 | 0 | good | good | 0 | good | warning | Non inducer | pass |
B7 | 0 | good | good | 0 | good | good | Non inducer | Biotin |
B8 | 2 | good | good | 2 | good | good | Non inducer | pass |
B9 | 2 | good | good | 4 | good | good | Non inducer | Too many atoms negative aniline hewd |
B12 | 0 | good | good | 0 | good | good | Non inducer | pass |
B13 | 0 | good | good | 0 | good | good | Non inducer | pass |
BT | 0 | good | good | 0 | good | warning | Non inducer | pass |
C | 0 | good | good | 0 | good | good | Non inducer | pass |
A | 1 | good | good | 2 | good | bad | Non inducer | pass |
E | 1 | good | good | 5 | bad | bad | Non inducer | pass |
D3 | 1 | good | good | 2 | good | bad | Non inducer | pass |
K1 | 1 | good | good | 5 | bad | bad | Non inducer | Quinone para |
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Nicolov, M.; Cocora, M.; Buda, V.; Danciu, C.; Duse, A.O.; Watz, C.; Borcan, F. Hydrosoluble and Liposoluble Vitamins: New Perspectives through ADMET Analysis. Medicina 2021, 57, 1204. https://doi.org/10.3390/medicina57111204
Nicolov M, Cocora M, Buda V, Danciu C, Duse AO, Watz C, Borcan F. Hydrosoluble and Liposoluble Vitamins: New Perspectives through ADMET Analysis. Medicina. 2021; 57(11):1204. https://doi.org/10.3390/medicina57111204
Chicago/Turabian StyleNicolov, Mirela, Mioara Cocora, Valentina Buda, Corina Danciu, Adina Octavia Duse, Claudia Watz, and Florin Borcan. 2021. "Hydrosoluble and Liposoluble Vitamins: New Perspectives through ADMET Analysis" Medicina 57, no. 11: 1204. https://doi.org/10.3390/medicina57111204