The structural, spectroscopic and molecular docking analysis on phosphorusenitrogen compounds
Sultan Erkan1*, Burak Tüzün2
1Sivas Cumhuriyet University, Sivas, Turkey
2Sivas Cumhuriyet University, Sivas, Turkey
* Corresponding author: sultanerkan58@gmail.com
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
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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