Computational protocol: Synthesis and RP HPLC studies of biologically active semicarbazides and their cyclic analogues 1,2,4-triazol-3-ones

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Protocol publication

[…] The 3D structure of each compound was built up from the fragment library in the PC SPARTAN Pro ver 1.08 molecular modeling program, and it was fully geometry-optimized at the semi-empirical PM3 level []. The energy-minimized structure was subjected to conformational analysis implemented in SPARTAN. Conformational analysis was carried out through systemic conformation option. The conformers of the lowest energy were compared. The log P values were calculated using ChemDraw Ultra 10.0 []. [...] The coefficients in the regression equations were calculated by the multiple regression analysis program Statistica, version 7.1 []. Statistical significance of the regression equation was tested by the correlation coefficient (r), the standard error of estimate (s) and the variance ratio (F) at specified degrees of freedom (df), n number of compounds. […]

Pipeline specifications

Software tools ChemDraw, Statistica
Applications Drug design, Miscellaneous
Diseases Retinitis Pigmentosa
Chemicals Semicarbazides