Presented at the 2nd International Symposium on Innovative Approaches in Scientific Studies (ISAS2018-Winter), Samsun, Turkey, Nov 30, 2018

SETSCI Conference Proceedings, 2018, 3, Page (s): 1586-1591

Published Date: 31 December 2018    | 8745     10

The (9) and (12) compounds are optimized at B3LYP/6-31G(d,p) level in gas phase. The
calculated bond length and bond angles are compared with experimental values. Also, the
calculated vibrational frequencies are assignment for mentioned compounds according to bond
stretching mode. NMR chemical shift values are calculated for 31P. Some quantum chemical
parameters are associated with the experimental biological activity. In this way, structural
activity relationships are examined. Finally, crystal structure of phosphomannose isomerase
from Candida albicans complexed with 5‐phospho‐d‐arabinonhydrazide are selected from
protein data bank (PDB ID= 1PMİ). Molecular docking studies performed for the mentioned
compounds with target protein. The binding energy and binding mode examined between
ligands with target protein. Molecular electrostatic potential (MEP) maps are prepared to
identify electronic regions in molecules.  

Keywords - Phosphoruse nitrogen compounds, DFT, Molecular docking

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