Investigation of Molecular Descriptors and Thermodynamic Properties of Anti-Tuberculosis Drugs Used in Tuberculosis Disease through QSPR Analysis

Resumen

Tuberculosis remains a significant public health challenge due to its widespread prevalence and severe health implications. The development of effective therapeutic agents is crucial for combating this disease. This study focuses on analyzing the structural and physicochemical characteristics of 13 key anti-tuberculosis drugs, including Isoniazid, Levofloxacin, Cycloserine, Ciprofloxacin, Pyrazinamide, Amikacin, 4-Aminosalicylic Acid, Bedaquiline, Streptomycin, Ethionamide, Ofloxacin, Ethambutol, and Kanamycin. Using a computational approach, distance-based topological descriptors, specifically the Mostar index, were investigated to explore their potential as predictors of these drugs' physicochemical properties. The methodology involved calculating the Mostar index and performing Quantitative Structure-Property Relationship (QSPR) analysis to evaluate its correlation with critical parameters such as melting point and molar mass. The results demonstrated a strong correlation (melting point \( R > 0.990 \), molar mass \( R > 0.970 \)), highlighting the predictive power of the Mostar index. These findings provide valuable insights into the structural properties of anti-tuberculosis medications and support the development of novel therapeutic agents leveraging the Mostar index for enhanced drug design