Synthesis, characterization, molecular docking, DNA binding, cytotoxicity and DFT studies of 1-(4-methoxyphenyl)-3-(pyridine-3-ylmethyl) thiourea
M Mushtaque, M Jahan, M Ali, MS Khan… - Journal of Molecular …, 2016 - Elsevier
Abstract A new compound 1-(4-methoxyphenyl)-3-(pyridine-3-ylmethyl) thiourea was
synthesized and structure of compound (3) was elucidated by FT-IR, 1 H-NMR, and mass
spectrophotometer. The computational quantum chemical studies of compound (3) like, IR,
UV, NBO analysis were performed by DFT with B3LYP exchange-correlation functional in
combination with 6–311++ G (d, p) basis sets. The compound (3) adopted syn-anti-
configuration around sulphur atom, possessing stablization relative energy-740715 …
synthesized and structure of compound (3) was elucidated by FT-IR, 1 H-NMR, and mass
spectrophotometer. The computational quantum chemical studies of compound (3) like, IR,
UV, NBO analysis were performed by DFT with B3LYP exchange-correlation functional in
combination with 6–311++ G (d, p) basis sets. The compound (3) adopted syn-anti-
configuration around sulphur atom, possessing stablization relative energy-740715 …
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