Open AccessComputational Quantum Chemical with Biological Studies on Uracil-5-Tertiary Sulfonamides
Author(s) -
G. V. Gaurav,
K. Rama Krishna
Publication year - 2021
Publication title -
journal of pharmaceutical research international
Language(s) - English
Resource type - Journals
ISSN - 2456-9119
DOI - 10.9734/jpri/2021/v33i60b34696
Subject(s) - hyperpolarizability , chemistry , quantum chemical , uracil , sulfonyl , adme , pyrimidine , computational chemistry , chemical shift , carbon 13 nmr , sulfonamide , homo/lumo , proton nmr , stereochemistry , molecule , organic chemistry , dna , biochemistry , alkyl , polarizability , in vitro
Aims: To study Computational Quantum Chemical (CQC), Pharmacokinetic and other biological components are listed in pairs of Uracil-5-Tertiary Sulfonamides “5-(4-(2,3-dihydrobenzo [b] [1,4]dioxine-2-carbonyl)piperazin-1-yl)sulfonyl)pyrimidine-2,4(1H, 3H)-dione ” (I) and “N-butyl-N-methyl-2,4-dioxo-1,2,3,4 -tetrahydropyrimidine-5-sulfonamide ” (II).
Methodology: NMR (1H, 13C), FT-Raman, FT-IR, and UV-Vis spectral chemical data were calculated and reported. DFT values for both combinations (I and II) were calculated using B3LYP / 6-31 + G (d, p) and B3LYP / 6-311 + G (2d, p). NMR chemical modification was calculated using the independent atomic orbital measurement method (GIAO). UV-Vis display is also calculated using the same basic sets.
Conclusion: The limits of Hyperpolarizability, HOMO and LUMO are listed. Pharmacokinetic properties (ADMET), drug similarity, bioactivity school, logP, pKa calculated using Molinspiration, pkCSM, Swiss ADME, Chem Axon.