Irshad Ahamed, J. published the artcileSynthesis and computational studies of 2-nitro-3-phenyl-3- (phenylthio)propan-1-ol and their derivatives, Name: 1,2-Dimethoxy-4-(2-nitrovinyl)benzene, the publication is DJ Journal of Engineering Chemistry and Fuel (2017), 2(2), 9-24, database is CAplus.
Michael addition of thiols to nitro-olefins was performed in Lewis base DABCO (1,4-diazabicyclo[2.2.2]octane) with THF (THF) at room temperature 2-Nitro-3- phenyl-3-(phenylthio)propan-1-ols, compounds I [R = H, 4-Et, 3-Cl, etc.] were obtained at appreciable purity of compounds which was ascertained by m.p. and thin-layer chromatog. and was characterized by 1H and 13C NMR. The synthesized compounds were subjected to mol. docking studies through com. software using Discovery Studio 4.0. Further the pharmacokinetics properties were studied by ADMET. DMol3 properties and B3LYP functions were also studied. Among the six derivative compound I [R = 4-Et] showed the higher docking energy of the score -88.1382 and promising mol. interaction against the target protein cytochrome P 450 17A1 (steroid 17 alpha – hydroxylase/17,20 lyase) which is primarily involved in the steroid biosynthesis pathway. Compounds I were explored against the target 3SWZ (CYP17A1). Compounds I [R = 4-Et] exhibited desirable pharmacokinetic and higher reactivity, hence could be proposed for further in-vitro anticancer activity.
DJ Journal of Engineering Chemistry and Fuel published new progress about 4230-93-7. 4230-93-7 belongs to catalysis-chemistry, auxiliary class Alkenyl,Nitro Compound,Benzene,Ether, name is 1,2-Dimethoxy-4-(2-nitrovinyl)benzene, and the molecular formula is C10H11NO4, Name: 1,2-Dimethoxy-4-(2-nitrovinyl)benzene.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia