Theoretical Insights into the Intermolecular Behavior of Hydrocortisone with Two Acceptors

Hydrocortisone (termed as HC) is corticosteroid currently used to treat COVID-19. In this work, the density functional theory (DFT) was performed to investigate the ground state intermolecular behavior of HC with two universal acceptors: 7,7,8,8-tetracyanoquinodimethane (termed as TCNQ) and fluoranil (termed as TFQ). The intermolecular interaction model complexes HC-TCNQ and HC-TFQ were discussed theoretically. The visual analysis of weak interactions and infrared (IR) vibrational spectra were investigated to provide the direct information. We demonstrate that the interaction between the investigated HC with TCNQ acceptor is much stronger than the interaction with TFQ acceptor. Hopefully, obtaining additional insight into the chemical and physical properties of pharmacologically effective drugs used to combat COVID-19 will help physicians and researchers to improve current treatments and vaccines.