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Düzeltme:

Yıl 2024, Cilt: 8 Sayı: 2, 61 - 72

Elif Güney Koray Sayin

Bu makalenin ilk hali 3 Eylül 2023 tarihinde yayımlandı. https://dergipark.org.tr/tr/pub/tcandtc/issue/79748/1270359

Düzeltme Notu

Öz

Kaynakça

  • [1] C. de Martel, D. Georges, F. Bray, J. Ferlay, G.M. Clifford, Global burden of cancer attributable to infections in 2018 a worldwide incidence analysis, Lancet glob. Health 8(2020):e180-e190.
  • [2] https://www.who.int/news-room/fact-sheets/detail/cancer (Access Date: 24.05.2022)
  • [3] M. Gömeç, Z. Hasbek, Investigation of 18F-FDG Pet/Ct and Clinicopathological Data Of Diffuse Type Gastric Cancers, Kırıkkale Üniversitesi Tıp Fakültesi Dergisi 24 (2022) 102-109.
  • [4] J. Parsonnet Helicobacter Pylori and Gastric Cancer. Gastroenterology Clinics of North America 22 (1993) 89-104.
  • [5] G. Roviello, K. Polom, F. Roviello, D. Marrelli, A. G. Multari, G. Paganini, C. Pacifico, D. Generali, Targeting VEGFR-2 in Metastatic Gastric Cancer: Results From a Literature-Based Meta-Analysis. Cancer Investigation 35 (2017) 187-194.
  • [6] P. HM, F. H. Al-Ostoot, H.K. Vivek, S. A. Khanum, Synthesis, characterization, DFT, docking studies and molecular dynamics of some 3-phenyl-5-furan isoxazole derivatives as anti-inflammatory and anti-ulcer agents. Journal of Molecular Structure 1250 (2022) 131812.
  • [7] S. Akkoç, B. Tüzün, A. Özalp, Z. Kökbudak, Investigation of structural, electronical and in vitro cytotoxic activity properties of some heterocyclic compounds. J. Mol. Struct. 1246 (2021) 131127.
  • [8] A. Aktaş, B. Tuzun, A.H. Taskin, K. Sayin, H. Ataseven, How do arbidol and its analogs inhibit the SARS-CoV-2?. Bratislava Med. J. 121 (2020) 705-711.
  • [9] M.A. Gedikli, B. Tuzun, A. Aktas, K. Sayin, H. Ataseven, Are clarithromycin, azithromycin and their analog effective in the treatment of COVID19?. Bratislava Med. J. 122 (2021) 101–110.
  • [10] W.C. Cheng, YF. Chen, HJ. Wang, KC. Cheng Hsu, SC. Lin, TJ Chen, JM. Yang, WC. Wang, Shikimate kinase from Helicobacter pylori in complex with shikimate-3-phosphate and ADP. PloS One 7 (2012) e33481-e33481.
  • [11] M. Schimpl, K. McAuley, E.A. Hoyt, M. Thomas, M.S. Bodnarchuk, H. J. Lewis, D. Barratt, M. J. Deery, D. J. Ogg, G. J. L. Bernardes, R. A. Ward, J. G. Kettlei M. J. Waring, Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide, J Am Soc 142 (2020) 10358-10372.
  • [12] Roy Dennington, Todd A. Keith, John M. Millam, GaussView, Version 6.1, Semichem Inc., Shawnee Mission. KS,. (2016).
  • [13] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Gaussian 16, Revision C.01, Gaussian, Inc., Wallingford CT,. (2016).
  • [14] RA. Friesner, RB. Murphy, MP. Repasky, LL. Frye, JR. Greenwood, TA. Halgren, PC. Sanschagrin, DT. Mainz Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J. Med. Chem. 49 (2006) 6177–6196.
  • [15] Schrödinger Release 2021-4: LigPrep, Schrödinger, LLC, New York, NY,. (2021).
  • [16] Schrödinger Release 2021-4: FEP+, Schrödinger, LLC, New York, NY,. (2021).
  • [17] Schrödinger Release 2021-4: Protein Preparation Wizard; Epik, Impact, Schrödinger, LLC, New York, NY; Prime, , Schrödinger, LLC, New York, NY,. (2021).
  • [18] M. C. Romeu, P. T. C. Freire, A. P. Ayala, C. H. B. Antonio, L. S. Olivera, P. N. Bandeira, H. S. dos Santos, A. M. R. Teixeira, D. L. M. Vasconcelos, Synthesis, crystal structure, ATR-FTIR, FT-Raman and UV spectra, structural and spectroscopic analysis of (3E)‐4‐[4‐(dimethylamine)phenyl]but‐3‐en‐2‐one. Journal of Molecular Structure 1264 (2022) 133222.
  • [19] X. Wang, Y. Cheng, L. Wang, R. Wang, M. Zhang, Y. Yuan, J. Hu, W. Wang, Synthesis, crystal structure and negative hyperconjugation study of quinoxaline derivatives containing piperazine. Journal of the Indian Chemical Society 99 (2022) 100453.
  • [20] M. Singh, S. Anthal, P.J. Srijana, B. Narayana, B.K. Sarojini, U. Likhitha, Kamal, R. Kant, Novel supramolecular co-crystal of 3-aminobenzoic acid with 4-acetyl-pyridine: Synthesis, X-ray structure, DFT and Hirshfeld surface analysis. Journal of Molecular Structure 1262 (2022) 133061.
  • [21] P. Patil, S. Zangade, Synthesis, spectral characterization, single crystal X-ray diffraction, and antimicrobial properties of 1-(4-iodo-1-hydroxynaphthalen-2-yl)ethan-1-one. Chemical Data Collections 38 (2022) 100844.
  • [22] B. Zou, J. Xue, Y. Zhao, X. Zheng, Effect of the weak intermolecular C-H•••O=C hydrogen bonding, solvent polarity and concentration on the frequency of the C=O stretch mode of 2-thiophenecarboxaldehyde. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 255 (2021) 119651.
  • [23] P. Kolandaivel, S. Rajendran, V. Nasif, S. Jayapalan, Synthesis, In Vitro Cytotoxicity, and DFT Studies of Novel 2-Amino Substituted Benzonaphthyridines as PDK1 Inhibitors. ChemistrySelect 7(2022) e202200288.
  • [24] D. Teffahi, S. Hocine, C.J. Li, Synthesis of Oxazolidinones, Dioxazolidinone and Polyoxazolidinone (A New Polyurethane) Via A Multi Component-Coupling of Aldehyde, Diamine Dihydrochloride, Terminal Alkyne and CO2. Letters in Organic Chemistry 9 (2012) 585-593.

Düzeltme: Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives

Yıl 2024, Cilt: 8 Sayı: 2, 61 - 72

Elif Güney Koray Sayin

Bu makalenin ilk hali 3 Eylül 2023 tarihinde yayımlandı. https://dergipark.org.tr/tr/pub/tcandtc/issue/79748/1270359

Düzeltme Notu

The Corresponding Authors e-mail address of the study was written incorrectly. The necessary corrections were made and the correction manuscript was published.

Öz

Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate.

Anahtar Kelimeler

Isoxazole Gastric Cancer H. Pylori VEGFR2 ADME

Kaynakça

  • [1] C. de Martel, D. Georges, F. Bray, J. Ferlay, G.M. Clifford, Global burden of cancer attributable to infections in 2018 a worldwide incidence analysis, Lancet glob. Health 8(2020):e180-e190.
  • [2] https://www.who.int/news-room/fact-sheets/detail/cancer (Access Date: 24.05.2022)
  • [3] M. Gömeç, Z. Hasbek, Investigation of 18F-FDG Pet/Ct and Clinicopathological Data Of Diffuse Type Gastric Cancers, Kırıkkale Üniversitesi Tıp Fakültesi Dergisi 24 (2022) 102-109.
  • [4] J. Parsonnet Helicobacter Pylori and Gastric Cancer. Gastroenterology Clinics of North America 22 (1993) 89-104.
  • [5] G. Roviello, K. Polom, F. Roviello, D. Marrelli, A. G. Multari, G. Paganini, C. Pacifico, D. Generali, Targeting VEGFR-2 in Metastatic Gastric Cancer: Results From a Literature-Based Meta-Analysis. Cancer Investigation 35 (2017) 187-194.
  • [6] P. HM, F. H. Al-Ostoot, H.K. Vivek, S. A. Khanum, Synthesis, characterization, DFT, docking studies and molecular dynamics of some 3-phenyl-5-furan isoxazole derivatives as anti-inflammatory and anti-ulcer agents. Journal of Molecular Structure 1250 (2022) 131812.
  • [7] S. Akkoç, B. Tüzün, A. Özalp, Z. Kökbudak, Investigation of structural, electronical and in vitro cytotoxic activity properties of some heterocyclic compounds. J. Mol. Struct. 1246 (2021) 131127.
  • [8] A. Aktaş, B. Tuzun, A.H. Taskin, K. Sayin, H. Ataseven, How do arbidol and its analogs inhibit the SARS-CoV-2?. Bratislava Med. J. 121 (2020) 705-711.
  • [9] M.A. Gedikli, B. Tuzun, A. Aktas, K. Sayin, H. Ataseven, Are clarithromycin, azithromycin and their analog effective in the treatment of COVID19?. Bratislava Med. J. 122 (2021) 101–110.
  • [10] W.C. Cheng, YF. Chen, HJ. Wang, KC. Cheng Hsu, SC. Lin, TJ Chen, JM. Yang, WC. Wang, Shikimate kinase from Helicobacter pylori in complex with shikimate-3-phosphate and ADP. PloS One 7 (2012) e33481-e33481.
  • [11] M. Schimpl, K. McAuley, E.A. Hoyt, M. Thomas, M.S. Bodnarchuk, H. J. Lewis, D. Barratt, M. J. Deery, D. J. Ogg, G. J. L. Bernardes, R. A. Ward, J. G. Kettlei M. J. Waring, Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide, J Am Soc 142 (2020) 10358-10372.
  • [12] Roy Dennington, Todd A. Keith, John M. Millam, GaussView, Version 6.1, Semichem Inc., Shawnee Mission. KS,. (2016).
  • [13] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Gaussian 16, Revision C.01, Gaussian, Inc., Wallingford CT,. (2016).
  • [14] RA. Friesner, RB. Murphy, MP. Repasky, LL. Frye, JR. Greenwood, TA. Halgren, PC. Sanschagrin, DT. Mainz Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J. Med. Chem. 49 (2006) 6177–6196.
  • [15] Schrödinger Release 2021-4: LigPrep, Schrödinger, LLC, New York, NY,. (2021).
  • [16] Schrödinger Release 2021-4: FEP+, Schrödinger, LLC, New York, NY,. (2021).
  • [17] Schrödinger Release 2021-4: Protein Preparation Wizard; Epik, Impact, Schrödinger, LLC, New York, NY; Prime, , Schrödinger, LLC, New York, NY,. (2021).
  • [18] M. C. Romeu, P. T. C. Freire, A. P. Ayala, C. H. B. Antonio, L. S. Olivera, P. N. Bandeira, H. S. dos Santos, A. M. R. Teixeira, D. L. M. Vasconcelos, Synthesis, crystal structure, ATR-FTIR, FT-Raman and UV spectra, structural and spectroscopic analysis of (3E)‐4‐[4‐(dimethylamine)phenyl]but‐3‐en‐2‐one. Journal of Molecular Structure 1264 (2022) 133222.
  • [19] X. Wang, Y. Cheng, L. Wang, R. Wang, M. Zhang, Y. Yuan, J. Hu, W. Wang, Synthesis, crystal structure and negative hyperconjugation study of quinoxaline derivatives containing piperazine. Journal of the Indian Chemical Society 99 (2022) 100453.
  • [20] M. Singh, S. Anthal, P.J. Srijana, B. Narayana, B.K. Sarojini, U. Likhitha, Kamal, R. Kant, Novel supramolecular co-crystal of 3-aminobenzoic acid with 4-acetyl-pyridine: Synthesis, X-ray structure, DFT and Hirshfeld surface analysis. Journal of Molecular Structure 1262 (2022) 133061.
  • [21] P. Patil, S. Zangade, Synthesis, spectral characterization, single crystal X-ray diffraction, and antimicrobial properties of 1-(4-iodo-1-hydroxynaphthalen-2-yl)ethan-1-one. Chemical Data Collections 38 (2022) 100844.
  • [22] B. Zou, J. Xue, Y. Zhao, X. Zheng, Effect of the weak intermolecular C-H•••O=C hydrogen bonding, solvent polarity and concentration on the frequency of the C=O stretch mode of 2-thiophenecarboxaldehyde. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 255 (2021) 119651.
  • [23] P. Kolandaivel, S. Rajendran, V. Nasif, S. Jayapalan, Synthesis, In Vitro Cytotoxicity, and DFT Studies of Novel 2-Amino Substituted Benzonaphthyridines as PDK1 Inhibitors. ChemistrySelect 7(2022) e202200288.
  • [24] D. Teffahi, S. Hocine, C.J. Li, Synthesis of Oxazolidinones, Dioxazolidinone and Polyoxazolidinone (A New Polyurethane) Via A Multi Component-Coupling of Aldehyde, Diamine Dihydrochloride, Terminal Alkyne and CO2. Letters in Organic Chemistry 9 (2012) 585-593.
Toplam 24 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Kimya Mühendisliği
Bölüm Research Article
Yazarlar

Elif Güney 0009-0006-1280-2512

Koray Sayin 0000-0001-6648-5010

Erken Görünüm Tarihi 7 Mart 2024
Yayımlanma Tarihi
Yayımlandığı Sayı Yıl 2024 Cilt: 8 Sayı: 2

Kaynak Göster

APA Güney, E., & Sayin, K. (2024). Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives. Turkish Computational and Theoretical Chemistry, 8(2), 61-72.
AMA Güney E, Sayin K. Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives. Turkish Comp Theo Chem (TC&TC). Mart 2024;8(2):61-72.
Chicago Güney, Elif, ve Koray Sayin. “Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives”. Turkish Computational and Theoretical Chemistry 8, sy. 2 (Mart 2024): 61-72.
EndNote Güney E, Sayin K (01 Mart 2024) Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives. Turkish Computational and Theoretical Chemistry 8 2 61–72.
IEEE E. Güney ve K. Sayin, “Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives”, Turkish Comp Theo Chem (TC&TC), c. 8, sy. 2, ss. 61–72, 2024.
ISNAD Güney, Elif - Sayin, Koray. “Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives”. Turkish Computational and Theoretical Chemistry 8/2 (Mart 2024), 61-72.
JAMA Güney E, Sayin K. Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives. Turkish Comp Theo Chem (TC&TC). 2024;8:61–72.
MLA Güney, Elif ve Koray Sayin. “Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives”. Turkish Computational and Theoretical Chemistry, c. 8, sy. 2, 2024, ss. 61-72.
Vancouver Güney E, Sayin K. Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives. Turkish Comp Theo Chem (TC&TC). 2024;8(2):61-72.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)