Rational design, synthesis and computational structure-activity relationship of novel 3-[4-chlorophenyl]-5-[3-hydroxy-4-ethoxyphenyl]-4,5-dihydro-1H-pyrazole-1-carboxamide

Densely functionalized 3-[4-chlorophenyl]-5-[3-hydroxy-4-etoxyphenyl]-4, 5-dihydro-1H- pyrazole-1- carboxamide was synthesized in an expedient manner through specification and transamidation respectively, of ester-functionalized pyrazoles. This synthetic protocol allowed for three diversifying steps in which appendages on the pyrazole scaffold were adjusted to optimize inhibition of protein kinases. Computational design and study of novel 3-[4- chlorophenyl]-5-[3hydroxy-4-etoxyphenyl]-4, 5-dihydro-1H-pyrazole-1-carboxamide is reported. This computational prediction analysis will improve the understanding of candidate drugs and help in identifying its properties and effects on the human body. Simulation analysis of candidate drugs is necessary for providing clues about regulatory mechanisms, biochemical pathways and broader drug functions

Theoretical studies of different tautomers of anti cancer drug: Dichloroacetate

The structure and relative energies of the tautomers of dichloroacetate are predicted using Hartree Fock method. The infrared spectra of two dominant tautomers are calculated in the density functional theory. Good agreement between calculated [DFT] and experimental harmonic vibrational frequencies is found. Assuming Cs point symmetry, vibrational assignments for the observed frequencies have been proposed. The spectra exhibit distinct features originating from low frequency vibrational modes caused by inter-molecular motion. Energy is minimum for DCA-2 tautomer. Dipole moment is large for DCA-1 tautomer and polar surface area is somewhat larger in caso of DCA-2. Local ionization potential map and lowest-unoccupied molecular orbital [LUMO] map has been drawn and analyzed. Linear regression data for both the tautomers has also been calculated, so clearly DCA1 is more correlated to experimental wavenumbers