Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Fahad A. Alharthi, Nabil Al-Zaqri, Ali Alsalme, Afnan Al-Taleb, T. Pooventhiran, Renjith Thomas, D. Jagadeeswara Rao

Research output: Contribution to journalArticlepeer-review

Abstract

© 2020 Elsevier B.V. Ripretinib is a recently developed drug for the treatment of adults with advanced gastrointestinal stromal tumors. This paper reports an attempt to study this molecule by electronic modeling and molecular mechanics to determine its composition and other specific chemical features via the density-functional theory (DFT), thereby affording sufficient information on the electronic properties and descriptors that can enable the estimation of its molecular bioactivity. We explored most of the physico-chemical properties of the molecule, as well as its stabilization, via the studies of the natural bond orbitals and noncovalent interactions. The electronic excitation, which is a time-dependent process, was examined by the time-dependent DFT with a CAM-B3LYP functional. The molecular docking study indicated that Ripretinib strongly docks with three known novel severe acute respiratory syndrome coronavirus 2 (SARS-n-CoV-2) proteins with a reasonably good docking score.
Original languageEnglish
JournalJournal of Molecular Liquids
Volume324
DOIs
StatePublished - 15 Feb 2021

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