Background: 

Many physiological and biochemical processes in the human body depend on vitamins and their compounds. Many vitamins have pharmacological characteristics in addition to their nutritional value, which makes them viable options for medication repurposing. Their suitability for pharmaceutical applications can be assessed with the help of computational screening techniques.

Objectives: 

The purpose of this study is to use computational techniques to examine the drug-like properties of specific vitamins and their compounds. By evaluating their physicochemical and pharmacokinetic characteristics, the objective is to ascertain their potential for pharmaceutical development.

Methodology: 

To evaluate the drug-likeness of particular vitamins and related substances, a computational method was employed. Lipinski’s Rule of Five (RO5), which takes into account important physicochemical characteristics such partition coefficient (Log P), hydrogen bond donors (HBD), hydrogen bond acceptors (HBA), and molecular weight (MW), was used to conduct the study. The druggability of these compounds was also examined using the MolSoft online service, which offered information on their bioavailability and potential for therapeutic use.

Results: 

According to RO5 criteria, the analysis showed that a number of vitamins and their compounds have advantageous drug-like qualities. These substances showed encouraging pharmacokinetic properties, indicating that they may be used to treat metabolic disorders, cancer, neurological diseases, and cardiovascular diseases. Their viability for drug development was further validated by the MolSoft analysis.

Conclusion: 

Vitamins and their compounds have been found to be attractive candidates for medication repurposing through computational screening. The results demonstrate how important in silico techniques are for speeding up the identification of possible therapeutic agents from bioactive dietary substances. Nevertheless, additional clinical studies and experimental verification are required to verify their pharmacological efficacy and safety.