Exploring the Molecular Interactions between Acyclovir and Hormones: Insights from Density Functional Theory Calculations

Abstract

Acyclovir, a widely used antiviral medication, is primarily known for its efficacy against viral infections caused by the herpes simplex virus and varicella‐zoster virus. While acyclovir‘s direct effects on viral DNA replication are well‐established, its potential interactions with hormone receptors and influence on hormone functioning remain relatively unexplored. This study employs computational study to investigate the hypothetical relationship between acyclovir and hormone activity. By utilizing DFT studies and NBO analysis, the interaction between acyclovir and hormones is assessed. The results show an increase in the dipole moment of complexes, and drug‐hormone complex conformation may be stabilised by hydrogen bonding. The computed ▵E of the complexes is found to be lesser than the hormone that improved the reactivity of the complexes. From the IR spectra analysis, the formation of hormones and their complexes with acyclovir is analysed.

A Theoretical Study To Understand the Impact of Mpro of nCoV on the Hormones

“…have reported occult hypothyroidism in COVID‐19 patients owing to the increased levels of thyrotropin [6] . In a study, Yoshimura and the group reported decreased levels of growth hormone, adrenocorticotropic hormone, and testosterone in infected persons [7,8] . Alteration and imbalance of the hormone levels in COVID‐19 infected females has negatively affected their reproductive health.…”