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Pregled bibliografske jedinice broj: 1159603

Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites

Berredjem, Malika; Bouzina, Abdeslem; Bahadi, Rania; Bouacida, Sofiane; Rastija, Vesna; Djouad, Seif- Eddine; Sothea, Tan Ouk; Almalki, Faisal A.; Hadda, Taibi Ben; Aissaoui, Mohamed
Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites // Journal of molecular structure, 1250 (2022), 3; 131886, 12 doi:10.1016/j.molstruc.2021.131886 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 1159603 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites

Autori
Berredjem, Malika ; Bouzina, Abdeslem ; Bahadi, Rania ; Bouacida, Sofiane ; Rastija, Vesna ; Djouad, Seif- Eddine ; Sothea, Tan Ouk ; Almalki, Faisal A. ; Hadda, Taibi Ben ; Aissaoui, Mohamed

Izvornik
Journal of molecular structure (0022-2860) 1250 (2022), 3; 131886, 12

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
sulfamido-phosphonates ; antitumor activity ; molecular docking ; POM study ; DFT study ; X-ray crystallography

Sažetak
The key compounds, sulfamidophosphonate derivatives 3a–3h, were evaluated in vitro for their antitumor activity against three cancer cell lines Jurkat (acute T cell Leukaemia, ATCC TIB-152), K562 (chronic myelogenous leukaemia, ATCC CLL-243) and PRI (LCL, Lymphoblastic Cell Lines). Molecular docking study was performed in order to evaluate synthesized compounds as possible inhibitors of human carbonic anhydrase I and their interactions in binding sites. Key interactions of the most potentially active compound are the hydrogen bond with the Gln92, His119, Thr199 and His200. Phenyl rings and nitrogen atoms of sulfonyl moiety generate numerous aromatics and van der Waals interactions, mainly with His 200, His94, Lue198, and Gln92. Compound 3h crystallizes in the triclinic crystal system (space group P-1). The bioinformatic POM/DFT analyses confirm the existence of other interesting pharmacophore sites.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA

Ustanove:
Fakultet agrobiotehničkih znanosti Osijek

Profili:

Avatar Url Vesna Rastija (autor)

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com

Citiraj ovu publikaciju:

Berredjem, Malika; Bouzina, Abdeslem; Bahadi, Rania; Bouacida, Sofiane; Rastija, Vesna; Djouad, Seif- Eddine; Sothea, Tan Ouk; Almalki, Faisal A.; Hadda, Taibi Ben; Aissaoui, Mohamed
Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites // Journal of molecular structure, 1250 (2022), 3; 131886, 12 doi:10.1016/j.molstruc.2021.131886 (međunarodna recenzija, članak, znanstveni)
Berredjem, M., Bouzina, A., Bahadi, R., Bouacida, S., Rastija, V., Djouad, S., Sothea, T., Almalki, F., Hadda, T. & Aissaoui, M. (2022) Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites. Journal of molecular structure, 1250 (3), 131886, 12 doi:10.1016/j.molstruc.2021.131886.
@article{article, author = {Berredjem, Malika and Bouzina, Abdeslem and Bahadi, Rania and Bouacida, Sofiane and Rastija, Vesna and Djouad, Seif- Eddine and Sothea, Tan Ouk and Almalki, Faisal A. and Hadda, Taibi Ben and Aissaoui, Mohamed}, year = {2022}, pages = {12}, DOI = {10.1016/j.molstruc.2021.131886}, chapter = {131886}, keywords = {sulfamido-phosphonates, antitumor activity, molecular docking, POM study, DFT study, X-ray crystallography}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2021.131886}, volume = {1250}, number = {3}, issn = {0022-2860}, title = {Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites}, keyword = {sulfamido-phosphonates, antitumor activity, molecular docking, POM study, DFT study, X-ray crystallography}, chapternumber = {131886} }
@article{article, author = {Berredjem, Malika and Bouzina, Abdeslem and Bahadi, Rania and Bouacida, Sofiane and Rastija, Vesna and Djouad, Seif- Eddine and Sothea, Tan Ouk and Almalki, Faisal A. and Hadda, Taibi Ben and Aissaoui, Mohamed}, year = {2022}, pages = {12}, DOI = {10.1016/j.molstruc.2021.131886}, chapter = {131886}, keywords = {sulfamido-phosphonates, antitumor activity, molecular docking, POM study, DFT study, X-ray crystallography}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2021.131886}, volume = {1250}, number = {3}, issn = {0022-2860}, title = {Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites}, keyword = {sulfamido-phosphonates, antitumor activity, molecular docking, POM study, DFT study, X-ray crystallography}, chapternumber = {131886} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus

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