{ "article_id": 816, "public_id": "8ca68495-7dea-4798-a6cb-adc24361cfae", "internal_identifier": null, "source_identifier": "39:181", "status": "published", "type": "research_article", "title": "Investigation of Spectroscopic, Theoretical and Molecular Docking of vanillin thiosemicarbazone derivatives", "title_secondary": null, "abstract": "Thiosemicarbazones are biochemically interesting compounds which exert a wide range of biological\r\nactivities, and, thanks to this property, are promising, as drugs, in the treatment of many diseases. Metal complexes\r\nmay inhibit the protein synthesis because of interference in the cellular respiration. Cancer is leading cause of\r\nfatality in recent years and remained as a challenge for the world [2-3]. It is known that the study of the influence\r\nof the aromatic/aliphatic nature of the parent aldehyde/ketone on the overall hydrophobicity/hydrophilicity of the\r\nmolecule, also modulated by the presence of hydrophilic fragments on the terminal amino group, can help improve\r\nour understanding of the relationship between the thiosemicarbazone molecular structure and the biological\r\nactivity exerted. Optimized structures are calculated in B3lyp, HF and m062x, method 3-21g, 6-31g, sdd basis set.\r\nThe 1H-NMR, 12C-NMR, UV-VİS and IR spectra of these ligands will be examined by looking at their\r\nspectroscopic properties. At the same time, Molecular docking calculations are carried out between studied ligand\r\nand the 3DJU that is crystal structure of human BTG2 at DockingServer. Anti-cancer properties will be examined\r\nby the most optimized structures of ligands.  ", "language": "en", "english_title": null, "english_abstract": null, "doi": null, "doi_url": null, "resource_url": "https://www.set-science.com/a/8ca68495-7dea-4798-a6cb-adc24361cfae", "pdf_url": "https://www.set-science.com/a/8ca68495-7dea-4798-a6cb-adc24361cfae/pdf", "og_image": "https://www.set-science.com/assets/img/og-card-v2.png", "authors": [ { "public_id": "7db72c20-e0ea-45c6-9711-cee30822cdb8", "given": "Burak", "family": "Tüzün", "full": "Burak Tüzün", "literal": null, "orcid": null, "orcid_url": null, "email": "btuzun@cumhuriyet.edu.tr", "corresponding": true, "sequence": "first", "affiliations": [ { "name": "Sivas Cumhuriyet University  ", "department": null, "country": null, "country_code": null, "ror": null, "ror_url": null } ] }, { "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": false, "sequence": "additional", "affiliations": [ { "name": "Sivas Cumhuriyet University  ", "department": null, "country": null, "country_code": null, "ror": null, "ror_url": null } ] } ], "keywords": [ "vanillin thiosemicarbazone derivatives, Molecular docking, DFT, spectroscopy" ], "translations": [ { "language": "en", "title": "Investigation of Spectroscopic, Theoretical and Molecular Docking of vanillin thiosemicarbazone derivatives", "abstract": "Thiosemicarbazones are biochemically interesting compounds which exert a wide range of biological\r\nactivities, and, thanks to this property, are promising, as drugs, in the treatment of many diseases. Metal complexes\r\nmay inhibit the protein synthesis because of interference in the cellular respiration. Cancer is leading cause of\r\nfatality in recent years and remained as a challenge for the world [2-3]. It is known that the study of the influence\r\nof the aromatic/aliphatic nature of the parent aldehyde/ketone on the overall hydrophobicity/hydrophilicity of the\r\nmolecule, also modulated by the presence of hydrophilic fragments on the terminal amino group, can help improve\r\nour understanding of the relationship between the thiosemicarbazone molecular structure and the biological\r\nactivity exerted. Optimized structures are calculated in B3lyp, HF and m062x, method 3-21g, 6-31g, sdd basis set.\r\nThe 1H-NMR, 12C-NMR, UV-VİS and IR spectra of these ligands will be examined by looking at their\r\nspectroscopic properties. At the same time, Molecular docking calculations are carried out between studied ligand\r\nand the 3DJU that is crystal structure of human BTG2 at DockingServer. Anti-cancer properties will be examined\r\nby the most optimized structures of ligands.  \r\n", "keywords": [ "vanillin thiosemicarbazone derivatives, Molecular docking, DFT, spectroscopy" ] } ], "subjects": [], "subject_names": [], "published_date": "2018-12-31", "published_year": "2018", "received_date": null, "accepted_date": null, "volume": "3", "issue": null, "page_first": "947", "page_last": "953", "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": "1) isceglie, F., Tavone, M., Mussi, F., Azzoni, S., Montalbano, S., Franzoni, S., Pelosi, G. Effects of polar substituents on the biological activity of thiosemicarbazone metal complexes. Journal of inorganic biochemistry, 179 (2018) 60-70.\r\n2) Sarigül M., Deveci P., Köse M., Arslan U., Dagi H.T., Kurtoglu M., journal of molecular structure 2015, 1096, 64-73\r\n3) Williams N.H., Takasaki B., Wall M., J. Chin. Acc. Chem. Res. 1999, 32, 485-493\r\n4) Surendra M.S., Umamaheswara B., Krishna V., J. Saudi Chem. Soc. 2017, 21, 291-299\r\n5) Dennington R.D., Keith T.A., Millam J.M., GaussView 5.0, 2009. Wallingford CT.\r\n6) Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato H., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnerberg J.L., Hada M., Ehara\r\n7) M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Nega R., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski", "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" } }