{
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    "title": "The structural, spectroscopic and molecular docking analysis on phosphorusenitrogen compounds",
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    "abstract": "The (9) and (12) compounds are optimized at B3LYP/6-31G(d,p) level in gas phase. The\r\ncalculated bond length and bond angles are compared with experimental values. Also, the\r\ncalculated vibrational frequencies are assignment for mentioned compounds according to bond\r\nstretching mode. NMR chemical shift values are calculated for 31P. Some quantum chemical\r\nparameters are associated with the experimental biological activity. In this way, structural\r\nactivity relationships are examined. Finally, crystal structure of phosphomannose isomerase\r\nfrom Candida albicans complexed with 5‐phospho‐d‐arabinonhydrazide are selected from\r\nprotein data bank (PDB ID= 1PMİ). Molecular docking studies performed for the mentioned\r\ncompounds with target protein. The binding energy and binding mode examined between\r\nligands with target protein. Molecular electrostatic potential (MEP) maps are prepared to\r\nidentify electronic regions in molecules.  ",
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    "resource_url": "https://www.set-science.com/a/ab0215b8-6805-4531-a40b-c30dc369ffd6",
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    "authors": [
        {
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            "given": "Sultan",
            "family": "Erkan",
            "full": "Sultan Erkan",
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                {
                    "name": "Sivas Cumhuriyet University",
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        {
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            "given": "Burak",
            "family": "Tüzün",
            "full": "Burak Tüzün",
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    "keywords": [
        "Phosphoruse nitrogen compounds, DFT, Molecular docking"
    ],
    "translations": [
        {
            "language": "en",
            "title": "The structural, spectroscopic and molecular docking analysis on phosphorusenitrogen compounds",
            "abstract": "The (9) and (12) compounds are optimized at B3LYP/6-31G(d,p) level in gas phase. The\r\ncalculated bond length and bond angles are compared with experimental values. Also, the\r\ncalculated vibrational frequencies are assignment for mentioned compounds according to bond\r\nstretching mode. NMR chemical shift values are calculated for 31P. Some quantum chemical\r\nparameters are associated with the experimental biological activity. In this way, structural\r\nactivity relationships are examined. Finally, crystal structure of phosphomannose isomerase\r\nfrom Candida albicans complexed with 5‐phospho‐d‐arabinonhydrazide are selected from\r\nprotein data bank (PDB ID= 1PMİ). Molecular docking studies performed for the mentioned\r\ncompounds with target protein. The binding energy and binding mode examined between\r\nligands with target protein. Molecular electrostatic potential (MEP) maps are prepared to\r\nidentify electronic regions in molecules.  \r\n",
            "keywords": [
                "Phosphoruse nitrogen compounds, DFT, Molecular docking"
            ]
        }
    ],
    "subjects": [],
    "subject_names": [],
    "published_date": "2018-12-31",
    "published_year": "2018",
    "received_date": null,
    "accepted_date": null,
    "volume": "3",
    "issue": null,
    "page_first": "1586",
    "page_last": "1591",
    "article_number": null,
    "conference": {
        "short_name": "ISAS2018-Winter",
        "full_title": "2nd International Symposium on Innovative Approaches in Scientific Studies",
        "name": "2nd International Symposium on Innovative Approaches in Scientific Studies",
        "acronym": "ISAS2018-Winter",
        "location": "Samsun, Türkiye",
        "start_date": "2018-11-30",
        "end_date": null,
        "public_id": "b8a703cc-09f7-4d5b-ae60-eb31a1050720"
    },
    "proceedings": {
        "title": "2nd International Symposium on Innovative Approaches in Scientific Studies",
        "series_title": "Setsci conference indexing system",
        "publisher": "SET Technology",
        "isbn": null,
        "eisbn": null,
        "issn": "2618-6446",
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        "doi": null,
        "doi_prefix": null,
        "slug": "setsci-volume-3-2018-legacy-39",
        "public_id": "641f522e-9cf0-4c89-be17-c6037f3d1bca",
        "url": "https://www.set-science.com/p/setsci-volume-3-2018-legacy-39"
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        "name": "CC BY 4.0",
        "url": "https://creativecommons.org/licenses/by/4.0/",
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    "copyright": {
        "holder": "SET Technology",
        "year": "2018"
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    "references": [
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        "published": "2018-12-31"
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