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?:abstract
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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 displayed high affinity towards zinc ions, which are important for the prevention of virus multiplication inside human cells However, due to their charge, zinc ions are not able to pass the lipid bilayer and enter the cell Thus, it was determined that selpercatinib could act as an ionophore, effectively transporting active zinc ions into cells Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein The performed docking studies (docking scores −9 3169, −9 1002, −8 1853 and − 8 1222 kcal mol−1) demonstrated that selpercatinib strongly bound with four isolated SARS-CoV-2 proteins
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