A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations

In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used t...
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Autor*in:	YAKAN, Hasan [verfasserIn] Serdar ÇAVUŞ, M. [verfasserIn] KURT, Belma ZENGİN [verfasserIn] MUĞLU, Halit [verfasserIn] SÖNMEZ, Fatih [verfasserIn] GÜZEL, Emre [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI)

Übergeordnetes Werk:	Enthalten in: Journal of molecular structure - New York, NY [u.a.] : Elsevier, 1967, 1239
Übergeordnetes Werk:	volume:1239

DOI / URN:	10.1016/j.molstruc.2021.130495

Katalog-ID:	ELV006111602

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100	1		\|a YAKAN, Hasan \|e verfasserin \|0 (orcid)0000-0002-4428-4696 \|4 aut
245	1	0	\|a A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations
264		1	\|c 2021
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520			\|a In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds.
650		4	\|a Asymmetric bis-isatin
650		4	\|a structure characterization
650		4	\|a antioxidant evaluation
650		4	\|a DFT
650		4	\|a Laplacian bond order (LBO)
650		4	\|a Intrinsic bond strength index (IBSI)
700	1		\|a Serdar ÇAVUŞ, M. \|e verfasserin \|4 aut
700	1		\|a KURT, Belma ZENGİN \|e verfasserin \|0 (orcid)0000-0002-4663-5402 \|4 aut
700	1		\|a MUĞLU, Halit \|e verfasserin \|4 aut
700	1		\|a SÖNMEZ, Fatih \|e verfasserin \|0 (orcid)0000-0001-7486-6374 \|4 aut
700	1		\|a GÜZEL, Emre \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Journal of molecular structure \|d New York, NY [u.a.] : Elsevier, 1967 \|g 1239 \|h Online-Ressource \|w (DE-627)302469745 \|w (DE-600)1491504-2 \|w (DE-576)255266626 \|x 0022-2860 \|7 nnns
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912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
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912			\|a GBV_ILN_2059
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912			\|a GBV_ILN_2068
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912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4112
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912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4242
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
936	b	k	\|a 35.00 \|j Chemie: Allgemeines
951			\|a AR
952			\|d 1239

Indexfelder

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matchkey_str	article:00222860:2021----::nweisfsmerciiaidrvtvsotiigrahoraoeyrprtosetocpclcdtoatoia
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publishDate	2021
allfields	10.1016/j.molstruc.2021.130495 doi (DE-627)ELV006111602 (ELSEVIER)S0022-2860(21)00628-1 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl YAKAN, Hasan verfasserin (orcid)0000-0002-4428-4696 aut A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds. Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI) Serdar ÇAVUŞ, M. verfasserin aut KURT, Belma ZENGİN verfasserin (orcid)0000-0002-4663-5402 aut MUĞLU, Halit verfasserin aut SÖNMEZ, Fatih verfasserin (orcid)0000-0001-7486-6374 aut GÜZEL, Emre verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1239 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1239 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1239
spelling	10.1016/j.molstruc.2021.130495 doi (DE-627)ELV006111602 (ELSEVIER)S0022-2860(21)00628-1 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl YAKAN, Hasan verfasserin (orcid)0000-0002-4428-4696 aut A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds. Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI) Serdar ÇAVUŞ, M. verfasserin aut KURT, Belma ZENGİN verfasserin (orcid)0000-0002-4663-5402 aut MUĞLU, Halit verfasserin aut SÖNMEZ, Fatih verfasserin (orcid)0000-0001-7486-6374 aut GÜZEL, Emre verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1239 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1239 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1239
allfields_unstemmed	10.1016/j.molstruc.2021.130495 doi (DE-627)ELV006111602 (ELSEVIER)S0022-2860(21)00628-1 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl YAKAN, Hasan verfasserin (orcid)0000-0002-4428-4696 aut A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds. Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI) Serdar ÇAVUŞ, M. verfasserin aut KURT, Belma ZENGİN verfasserin (orcid)0000-0002-4663-5402 aut MUĞLU, Halit verfasserin aut SÖNMEZ, Fatih verfasserin (orcid)0000-0001-7486-6374 aut GÜZEL, Emre verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1239 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1239 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1239
allfieldsGer	10.1016/j.molstruc.2021.130495 doi (DE-627)ELV006111602 (ELSEVIER)S0022-2860(21)00628-1 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl YAKAN, Hasan verfasserin (orcid)0000-0002-4428-4696 aut A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds. Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI) Serdar ÇAVUŞ, M. verfasserin aut KURT, Belma ZENGİN verfasserin (orcid)0000-0002-4663-5402 aut MUĞLU, Halit verfasserin aut SÖNMEZ, Fatih verfasserin (orcid)0000-0001-7486-6374 aut GÜZEL, Emre verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1239 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1239 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1239
allfieldsSound	10.1016/j.molstruc.2021.130495 doi (DE-627)ELV006111602 (ELSEVIER)S0022-2860(21)00628-1 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl YAKAN, Hasan verfasserin (orcid)0000-0002-4428-4696 aut A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds. Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI) Serdar ÇAVUŞ, M. verfasserin aut KURT, Belma ZENGİN verfasserin (orcid)0000-0002-4663-5402 aut MUĞLU, Halit verfasserin aut SÖNMEZ, Fatih verfasserin (orcid)0000-0001-7486-6374 aut GÜZEL, Emre verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1239 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1239 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1239
language	English
source	Enthalten in Journal of molecular structure 1239 volume:1239
sourceStr	Enthalten in Journal of molecular structure 1239 volume:1239
format_phy_str_mv	Article
bklname	Chemie: Allgemeines
institution	findex.gbv.de
topic_facet	Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI)
dewey-raw	540
isfreeaccess_bool	false
container_title	Journal of molecular structure
authorswithroles_txt_mv	YAKAN, Hasan @@aut@@ Serdar ÇAVUŞ, M. @@aut@@ KURT, Belma ZENGİN @@aut@@ MUĞLU, Halit @@aut@@ SÖNMEZ, Fatih @@aut@@ GÜZEL, Emre @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	302469745
dewey-sort	3540
id	ELV006111602
language_de	englisch
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author	YAKAN, Hasan
spellingShingle	YAKAN, Hasan ddc 540 bkl 35.00 misc Asymmetric bis-isatin misc structure characterization misc antioxidant evaluation misc DFT misc Laplacian bond order (LBO) misc Intrinsic bond strength index (IBSI) A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations
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topic_title	540 DE-600 35.00 bkl A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations Asymmetric bis-isatin structure characterization antioxidant evaluation DFT Laplacian bond order (LBO) Intrinsic bond strength index (IBSI)
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title	A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations
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title_full	A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations
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author_browse	YAKAN, Hasan Serdar ÇAVUŞ, M. KURT, Belma ZENGİN MUĞLU, Halit SÖNMEZ, Fatih GÜZEL, Emre
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title_sort	a new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations
title_auth	A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations
abstract	In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds.
abstractGer	In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds.
abstract_unstemmed	In the present study, design, synthesis, characterization, and investigation of antioxidant properties of novel asymmetric bis-isatin derivatives (1-8) containing urea/thiourea moiety are reported for the first time. FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds.
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title_short	A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations
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author2	Serdar ÇAVUŞ, M. KURT, Belma ZENGİN MUĞLU, Halit SÖNMEZ, Fatih GÜZEL, Emre
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up_date	2024-07-06T20:15:47.819Z
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FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods and elemental analysis were used to elucidate the structures of the synthesized compounds. Their CUPRAC and ABTS cation radical scavenging abilities were investigated for antioxidant activity. The bis-isatins containing urea moiety (compounds 1-4) did not show ABTS activity, while those containing the thiourea moiety (compounds 5-8) showed moderate ABTS activity. Besides, all bis-isatins were observed to exhibit CUPRAC activity at a low micromolar level The 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(2-oxoindolin-3-ylidene)thiocarbonohydrazide (compound 5) showed the highest ABTS activity with IC50 value of 18.44 µM; on the other hand, the 1-(5-chloro-2-oxoindolin-3-ylidene)-5-(5-methoxy-2-oxoindolin-3-ylidene)carbonohydrazide (compound 2) had the strongest CUPRAC activity with A0.50 value of 0.600 µM. Both spectroscopic and antioxidant properties of the compounds were examined computationally, and the structure-activity relationship was investigated theoretically by comparing with experimental data. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the B3LYP hybrid functional with 6-311++g(2d,2p) and 6-31g(d) basis sets. After determining the local electron affinity of the compounds, the Laplacian bond order and intrinsic bond strength indexes (independent gradient model-δgIGMH and IBSIIGMH descriptors based on Hirshfeld approach) of hydrogen bonds at possible reactive sites were calculated and associated with the antioxidant properties of the compounds.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Asymmetric bis-isatin</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">structure characterization</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">antioxidant evaluation</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">DFT</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Laplacian bond order (LBO)</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Intrinsic bond strength index (IBSI)</subfield></datafield><datafield 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A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations

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