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- W2024008895 abstract "Quantum chemistry calculations at the B3LYP theory level, together with the 6-31G* basis set were employed to obtain energy (E), ionization potential (IP), bond dissociation energies (BDE), and spin-density distribution for paracetamol (PAR) and 3,5-disubstituted analogues of PAR. Calculations of spin densities were performed for radical formed by hydrogen abstraction from the phenolic hydroxyl group. The unpaired electron remains is localized on the O7 phenolic oxygen (31–40%), C3 and C5 carbon atoms at the ortho (17–27 and 21–27%) and C1 carbon atom at the para (25–33%) positions. The correlation between analgesic activity, cytotoxicity, and electronic properties was obtained by using correlation matrix. The IP, and BDEO–H are significant related with the in vitro inhibition of cyclooxygenase, while BDEO–H, BDEN–H and IP are significant related with the cytotoxicity (LDH)." @default.
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- W2024008895 date "1991-10-01" @default.
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- W2024008895 title "Application of regression tree method as a tool to analyze a clinical trial" @default.
- W2024008895 doi "https://doi.org/10.1016/0197-2456(91)90248-k" @default.
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