Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues

Halawa AH, Eliwa EM, Hassan AA, Nassar HS, El-Eisawy RA, Ismail M, Frese M, Shaaban M, El-Agrody AM, Bedair A, Sewald N (2020)
JOURNAL OF MOLECULAR STRUCTURE 1200: UNSP 127047.

Zeitschriftenaufsatz | E-Veröff. vor dem Druck | Englisch
 
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Autor*in
Halawa, Ahmed H.; Eliwa, Essam M.; Hassan, Ahmed A.; Nassar, Hesham S.; El-Eisawy, R. A.; Ismail, MohamedUniBi; Frese, MarcelUniBi; Shaaban, Mohamed; El-Agrody, Ahmed M.; Bedair, Ahmed ; Sewald, NorbertUniBi
Abstract / Bemerkung
A new series of 4-arylamino-3-nitrocoumarin analogues (4-18) have been synthesized and characterized by sophisticated spectroscopic techniques (H-1 NMR, C-13 NMR) and mass spectrometry. All the new synthesized compounds were evaluated for their in vitro cytotoxic activity against the human cervix carcinoma cell line (KB-3-1) using resazurin assay with (+)-griseofulvin as the positive control (IC50 = 19 mu M). Among them, thiazolidinylidene derivative 17a that bearing malononitrile unit displayed the best cytotoxic potency with IC50 value of 21 mu M. Also, in silico docking simulation studies were conducted on human DNA topoisomerase 1 (Top1) (PDB: 1T8I) to explore and interpret the interaction pattern between the selected compounds and target enzyme as well confirm the acquired cytotoxicity results. In addition to the above, in silico predictions of physicochemical properties, ADME (absorption, distribution, metabolism and excretion) parameters, oral toxicity and indication of toxicity targets were implemented for some title compounds. (C) 2019 Published by Elsevier B.V.
Stichworte
4-Arylamino-3-nitrocoumarin; Cervical cancer; Cytotoxic activity; In; silico computational predictions; Top1-DNA complex
Erscheinungsjahr
2020
Zeitschriftentitel
JOURNAL OF MOLECULAR STRUCTURE
Band
1200
Art.-Nr.
UNSP 127047
ISSN
0022-2860
eISSN
1872-8014
Page URI
https://pub.uni-bielefeld.de/record/2939427

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Halawa AH, Eliwa EM, Hassan AA, et al. Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues. JOURNAL OF MOLECULAR STRUCTURE. 2020;1200: UNSP 127047.
Halawa, A. H., Eliwa, E. M., Hassan, A. A., Nassar, H. S., El-Eisawy, R. A., Ismail, M., Frese, M., et al. (2020). Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues. JOURNAL OF MOLECULAR STRUCTURE, 1200, UNSP 127047. doi:10.1016/j.molstruc.2019.127047
Halawa, A. H., Eliwa, E. M., Hassan, A. A., Nassar, H. S., El-Eisawy, R. A., Ismail, M., Frese, M., Shaaban, M., El-Agrody, A. M., Bedair, A., et al. (2020). Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues. JOURNAL OF MOLECULAR STRUCTURE 1200:UNSP 127047.
Halawa, A.H., et al., 2020. Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues. JOURNAL OF MOLECULAR STRUCTURE, 1200: UNSP 127047.
A.H. Halawa, et al., “Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues”, JOURNAL OF MOLECULAR STRUCTURE, vol. 1200, 2020, : UNSP 127047.
Halawa, A.H., Eliwa, E.M., Hassan, A.A., Nassar, H.S., El-Eisawy, R.A., Ismail, M., Frese, M., Shaaban, M., El-Agrody, A.M., Bedair, A., Sewald, N.: Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues. JOURNAL OF MOLECULAR STRUCTURE. 1200, : UNSP 127047 (2020).
Halawa, Ahmed H., Eliwa, Essam M., Hassan, Ahmed A., Nassar, Hesham S., El-Eisawy, R. A., Ismail, Mohamed, Frese, Marcel, Shaaban, Mohamed, El-Agrody, Ahmed M., Bedair, Ahmed, and Sewald, Norbert. “Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues”. JOURNAL OF MOLECULAR STRUCTURE 1200 (2020): UNSP 127047.