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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.
Alharthi FA, Al-Zaqri N, Alsalme A, Al-Taleb A, Pooventhiran T, Thomas R, Rao DJ. Alharthi FA, et al. Among authors: pooventhiran t. J Mol Liq. 2021 Feb 15;324:115134. doi: 10.1016/j.molliq.2020.115134. Epub 2020 Dec 27. J Mol Liq. 2021. PMID: 33390634 Free PMC article.
Detailed molecular structure (XRD), conformational search, spectroscopic characterization (IR, Raman, UV, fluorescence), quantum mechanical properties and bioactivity prediction of a pyrrole analogue.
Srikanth KE, Veeraiah A, Pooventhiran T, Thomas R, Solomon KA, Soma Raju CJ, Latha JNL. Srikanth KE, et al. Among authors: pooventhiran t. Heliyon. 2020 Jun 3;6(6):e04106. doi: 10.1016/j.heliyon.2020.e04106. eCollection 2020 Jun. Heliyon. 2020. PMID: 32529077 Free PMC article.