{ "article_id": 815, "public_id": "3b926a03-f56c-4aaa-85a6-2869f238265e", "internal_identifier": null, "source_identifier": "39:180", "status": "published", "type": "research_article", "title": "The computational analysis on NLO properties and molecular docking studies for some cyclophosphazenes compounds", "title_secondary": null, "abstract": "The hexakis-[30-(10,20,30-thiadiazol-40-yl)phenoxy] (5) and hexakis-[50-oxy-20-\r\nmethylbenzothiazole] (6) cyclotriphosphazene derivatives were synthesized by Çiftçi et al. in 2017. The structural\r\nparameters for the compound (6) and the fluorescence properties for (5) and (6) were obtained experimentally. In\r\nthis study, we researched to (5) and (6) compounds with computational chemistry method. The two compounds\r\nare optimized at B3LYP/6-31G(d,p) level in gas phase. The calculated bond length and bond angles are compared\r\nwith experimental values. Also, nonlinear optic properties (NLO) are examined by using some quantum chemical\r\nparameters. Finally, the investigation for anticancer activity are made in molecular docking program. The binding\r\nenergy and binding mode examined between the mentioned compounds with target protein. The target protein is\r\ndetermined as E. coli (PDB ID: 3T88).  ", "language": "en", "english_title": null, "english_abstract": null, "doi": null, "doi_url": null, "resource_url": "https://www.set-science.com/a/3b926a03-f56c-4aaa-85a6-2869f238265e", "pdf_url": "https://www.set-science.com/a/3b926a03-f56c-4aaa-85a6-2869f238265e/pdf", "og_image": "https://www.set-science.com/assets/img/og-card-v2.png", "authors": [ { "public_id": "b11d11b5-6ca6-47ce-819a-0941b1f4a658", "given": "Sultan", "family": "Erkan", "full": "Sultan Erkan", "literal": null, "orcid": null, "orcid_url": null, "email": "sultanerkan58@gmail.com", "corresponding": true, "sequence": "first", "affiliations": [ { "name": "Sivas Cumhuriyet Üniversity  ", "department": null, "country": null, "country_code": null, "ror": null, "ror_url": null } ] }, { "public_id": "c861070f-e9c1-4d5d-8607-9c33aa2213a4", "given": "Burak", "family": "Tüzün", "full": "Burak Tüzün", "literal": null, "orcid": null, "orcid_url": null, "email": "sultanerkan58@gmail.com", "corresponding": false, "sequence": "additional", "affiliations": [ { "name": "Sivas Cumhuriyet Üniversity  ", "department": null, "country": null, "country_code": null, "ror": null, "ror_url": null } ] } ], "keywords": [ "Cyclophosphazenes compounds, DFT, NLO properties, Molecular docking" ], "translations": [ { "language": "en", "title": "The computational analysis on NLO properties and molecular docking studies for some cyclophosphazenes compounds", "abstract": "The hexakis-[30-(10,20,30-thiadiazol-40-yl)phenoxy] (5) and hexakis-[50-oxy-20-\r\nmethylbenzothiazole] (6) cyclotriphosphazene derivatives were synthesized by Çiftçi et al. in 2017. The structural\r\nparameters for the compound (6) and the fluorescence properties for (5) and (6) were obtained experimentally. In\r\nthis study, we researched to (5) and (6) compounds with computational chemistry method. The two compounds\r\nare optimized at B3LYP/6-31G(d,p) level in gas phase. The calculated bond length and bond angles are compared\r\nwith experimental values. Also, nonlinear optic properties (NLO) are examined by using some quantum chemical\r\nparameters. Finally, the investigation for anticancer activity are made in molecular docking program. The binding\r\nenergy and binding mode examined between the mentioned compounds with target protein. The target protein is\r\ndetermined as E. coli (PDB ID: 3T88).  \r\n", "keywords": [ "Cyclophosphazenes compounds, DFT, NLO properties, 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": "939", "page_last": "946", "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", "eissn": null, "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" }, "license": { "name": "CC BY 4.0", "url": "https://creativecommons.org/licenses/by/4.0/", "code": "CC-BY-4.0", "open_access": true }, "copyright": { "holder": "SET Technology", "year": "2018" }, "funding_statement": null, "funders": [], "references": [ { "order": 1, "raw": "K. Koran, Ç. Tekin, F. Biryan, S. Tekin, S. Sandal, A.O. Görgülü, Med. Chem. Res.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 2, "raw": "E. Senkuytu, E. Tanrıverdi Eçik, Spectrochim. Acta, Part A 173 (2017) 863.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 3, "raw": "L. Yurttas, Y. Özkay, H. Karaca Gençer, U. Acar. Hindawi, J. Chem. (2015) 1.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 4, "raw": "R.D. Dennington II, T.A. Keith, J.M. Millam, GaussView 5.0, Wallingford, CT, 2009.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 5, "raw": "M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2009.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 6, "raw": "M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2010.", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null }, { "order": 7, "raw": "Sayin K., Karakaş D., Erkan Kariper S., Alagöz Sayin T., Journal of Molecular Structure,1156 (2018) 172-181", "doi": null, "title": null, "authors": null, "source": null, "year": null, "volume": null, "pages": null } ], "statements": { "acknowledgements": null, "conflict_of_interest": null, "data_availability": null, "ai_disclosure": null }, "credit": [], "history": { "published": "2018-12-31" } }