Investigation of the thermal stability of the antihypertensive drug nebivolol under different conditions: Experimental and computational analysis

The thermal decomposition of the third-generation beta-blocker nebivolol (NEB) was investigated using thermogravimetric analysis (TG) under isothermal and non-isothermal environments, revealing important steadiness performance for the dispensation in the pharma manufacturing, expecting shelf life, and appropriate storing features. Kinetic analysis was carried out using Kissinger–Akahira–Sunose, Friedman, Flynn–Wall–Ozawa, and Starink methods. The analysis reveals that the activation energy estimated from the disintegration reactions via different techniques is unswerving with each other. Furthermore, the thermodynamic constraints (ΔH, ΔS, and ΔG) of the decomposition reaction were also estimated. A correlation between the mass spectrometry and thermal behavior of NEB has also been investigated. The study provides valuable stability data, expected shelf life, and optimal storing conditions that would help drug design and manufacturing. Density functional theory was also employed to study the possible thermodynamic dissociation channels of NEB.