Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib.

ABSTRACT: Cancer of the lungs and thyroid is particularly difficult to manage and treat. Notably, selpercatinib has recently been suggested as an effective drug to combat these diseases. The entire world is currently tackling the pandemic caused by the SARS-CoV-19 virus. Numerous pharmaceuticals have been evaluated for the management of the disease caused by SARS-CoV-19 (i.e., COVID-19). In this study, selpercatinib was proposed as a potential inhibitor of different SARS-CoV-19 proteins. Several intriguing effects of the molecule were found during the conducted computational investigations. Selpercatinib could effectively act as a proton sponge and exhibited high proton affinity in solution. Moreover, it was able to form complexes with metal ions in aqueous solutions. Specifically, the compound disp

SUBMITTER: Al-Zaqri N 

PROVIDER: S-EPMC7957184 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature