Relaxation time of amorphous telmisartan: Bridging the gap between experiment and theory.

Abstract

Telmisartan is a crucial angiotensin receptor blocker in treating high blood pressure. However, there is a wide gap between experimental measurements and theoretical calculations for telmisartan in the amorphous form. Herein, we present how to overcome this challenge via the elastically collective nonlinear Langevin equation theory. First, we utilize a hard-sphere fluid model to rapidly analyze local and nonlocal effects on the molecular dynamics of telmisartan. A nonuniversal coupling parameter is introduced to capture physicochemical complexity via dynamic fragility. Then, a chemical mapping is created to evaluate the impact of temperature on the relaxation of telmisartan. The difference between supercooled and glassy states is encoded in thermal expansion coefficients. The above strategy allows us to determine the primary relaxation time over 30 decades and its secondary counterpart over 12 decades. From there, we can satisfactorily explain previous broadband-dielectric-spectroscopy observations without fitting procedures. Our results promise to enhance the applicability of amorphous telmisartan to health protection and promotion.