Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties

The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) pp...
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Autor*in:	D. Raja Durai [verfasserIn] S. Sowrirajan [verfasserIn] N. Elangovan [verfasserIn] Suliman Yousef Alomar [verfasserIn] T. Sankar Ganesan [verfasserIn] C. Geetha Priya [verfasserIn] B.R. Venkatraman [verfasserIn] Asad Nawaz [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	5-Nitrovanilline Solvation DFT Schiff base Molecular Docking

Übergeordnetes Werk:	In: Results in Chemistry - Elsevier, 2020, 6(2023), Seite 101030-
Übergeordnetes Werk:	volume:6 ; year:2023 ; pages:101030-

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.1016/j.rechem.2023.101030

Katalog-ID:	DOAJ099907771

Internformat


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520			\|a The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard.
650		4	\|a 5-Nitrovanilline
650		4	\|a Solvation
650		4	\|a DFT
650		4	\|a Schiff base
650		4	\|a Molecular Docking
653		0	\|a Chemistry
700	0		\|a S. Sowrirajan \|e verfasserin \|4 aut
700	0		\|a N. Elangovan \|e verfasserin \|4 aut
700	0		\|a Suliman Yousef Alomar \|e verfasserin \|4 aut
700	0		\|a T. Sankar Ganesan \|e verfasserin \|4 aut
700	0		\|a C. Geetha Priya \|e verfasserin \|4 aut
700	0		\|a B.R. Venkatraman \|e verfasserin \|4 aut
700	0		\|a Asad Nawaz \|e verfasserin \|4 aut
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912			\|a GBV_ILN_105
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912			\|a GBV_ILN_170
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_602
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
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912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
912			\|a GBV_ILN_2190
912			\|a GBV_ILN_2232
912			\|a GBV_ILN_2336
912			\|a GBV_ILN_2470
912			\|a GBV_ILN_2507
912			\|a GBV_ILN_4012
912			\|a GBV_ILN_4035
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4242
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912			\|a GBV_ILN_4306
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912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
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912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
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publishDate	2023
allfields	10.1016/j.rechem.2023.101030 doi (DE-627)DOAJ099907771 (DE-599)DOAJ727621f4cc6b478a9c228335c0e41409 DE-627 ger DE-627 rakwb eng QD1-999 D. Raja Durai verfasserin aut Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard. 5-Nitrovanilline Solvation DFT Schiff base Molecular Docking Chemistry S. Sowrirajan verfasserin aut N. Elangovan verfasserin aut Suliman Yousef Alomar verfasserin aut T. Sankar Ganesan verfasserin aut C. Geetha Priya verfasserin aut B.R. Venkatraman verfasserin aut Asad Nawaz verfasserin aut In Results in Chemistry Elsevier, 2020 6(2023), Seite 101030- (DE-627)1691213802 22117156 nnns volume:6 year:2023 pages:101030- https://doi.org/10.1016/j.rechem.2023.101030 kostenfrei https://doaj.org/article/727621f4cc6b478a9c228335c0e41409 kostenfrei http://www.sciencedirect.com/science/article/pii/S2211715623002692 kostenfrei https://doaj.org/toc/2211-7156 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 6 2023 101030-
spelling	10.1016/j.rechem.2023.101030 doi (DE-627)DOAJ099907771 (DE-599)DOAJ727621f4cc6b478a9c228335c0e41409 DE-627 ger DE-627 rakwb eng QD1-999 D. Raja Durai verfasserin aut Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard. 5-Nitrovanilline Solvation DFT Schiff base Molecular Docking Chemistry S. Sowrirajan verfasserin aut N. Elangovan verfasserin aut Suliman Yousef Alomar verfasserin aut T. Sankar Ganesan verfasserin aut C. Geetha Priya verfasserin aut B.R. Venkatraman verfasserin aut Asad Nawaz verfasserin aut In Results in Chemistry Elsevier, 2020 6(2023), Seite 101030- (DE-627)1691213802 22117156 nnns volume:6 year:2023 pages:101030- https://doi.org/10.1016/j.rechem.2023.101030 kostenfrei https://doaj.org/article/727621f4cc6b478a9c228335c0e41409 kostenfrei http://www.sciencedirect.com/science/article/pii/S2211715623002692 kostenfrei https://doaj.org/toc/2211-7156 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 6 2023 101030-
allfields_unstemmed	10.1016/j.rechem.2023.101030 doi (DE-627)DOAJ099907771 (DE-599)DOAJ727621f4cc6b478a9c228335c0e41409 DE-627 ger DE-627 rakwb eng QD1-999 D. Raja Durai verfasserin aut Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard. 5-Nitrovanilline Solvation DFT Schiff base Molecular Docking Chemistry S. Sowrirajan verfasserin aut N. Elangovan verfasserin aut Suliman Yousef Alomar verfasserin aut T. Sankar Ganesan verfasserin aut C. Geetha Priya verfasserin aut B.R. Venkatraman verfasserin aut Asad Nawaz verfasserin aut In Results in Chemistry Elsevier, 2020 6(2023), Seite 101030- (DE-627)1691213802 22117156 nnns volume:6 year:2023 pages:101030- https://doi.org/10.1016/j.rechem.2023.101030 kostenfrei https://doaj.org/article/727621f4cc6b478a9c228335c0e41409 kostenfrei http://www.sciencedirect.com/science/article/pii/S2211715623002692 kostenfrei https://doaj.org/toc/2211-7156 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 6 2023 101030-
allfieldsGer	10.1016/j.rechem.2023.101030 doi (DE-627)DOAJ099907771 (DE-599)DOAJ727621f4cc6b478a9c228335c0e41409 DE-627 ger DE-627 rakwb eng QD1-999 D. Raja Durai verfasserin aut Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard. 5-Nitrovanilline Solvation DFT Schiff base Molecular Docking Chemistry S. Sowrirajan verfasserin aut N. Elangovan verfasserin aut Suliman Yousef Alomar verfasserin aut T. Sankar Ganesan verfasserin aut C. Geetha Priya verfasserin aut B.R. Venkatraman verfasserin aut Asad Nawaz verfasserin aut In Results in Chemistry Elsevier, 2020 6(2023), Seite 101030- (DE-627)1691213802 22117156 nnns volume:6 year:2023 pages:101030- https://doi.org/10.1016/j.rechem.2023.101030 kostenfrei https://doaj.org/article/727621f4cc6b478a9c228335c0e41409 kostenfrei http://www.sciencedirect.com/science/article/pii/S2211715623002692 kostenfrei https://doaj.org/toc/2211-7156 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 6 2023 101030-
allfieldsSound	10.1016/j.rechem.2023.101030 doi (DE-627)DOAJ099907771 (DE-599)DOAJ727621f4cc6b478a9c228335c0e41409 DE-627 ger DE-627 rakwb eng QD1-999 D. Raja Durai verfasserin aut Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard. 5-Nitrovanilline Solvation DFT Schiff base Molecular Docking Chemistry S. Sowrirajan verfasserin aut N. Elangovan verfasserin aut Suliman Yousef Alomar verfasserin aut T. Sankar Ganesan verfasserin aut C. Geetha Priya verfasserin aut B.R. Venkatraman verfasserin aut Asad Nawaz verfasserin aut In Results in Chemistry Elsevier, 2020 6(2023), Seite 101030- (DE-627)1691213802 22117156 nnns volume:6 year:2023 pages:101030- https://doi.org/10.1016/j.rechem.2023.101030 kostenfrei https://doaj.org/article/727621f4cc6b478a9c228335c0e41409 kostenfrei http://www.sciencedirect.com/science/article/pii/S2211715623002692 kostenfrei https://doaj.org/toc/2211-7156 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 6 2023 101030-
language	English
source	In Results in Chemistry 6(2023), Seite 101030- volume:6 year:2023 pages:101030-
sourceStr	In Results in Chemistry 6(2023), Seite 101030- volume:6 year:2023 pages:101030-
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	5-Nitrovanilline Solvation DFT Schiff base Molecular Docking Chemistry
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container_title	Results in Chemistry
authorswithroles_txt_mv	D. Raja Durai @@aut@@ S. Sowrirajan @@aut@@ N. Elangovan @@aut@@ Suliman Yousef Alomar @@aut@@ T. Sankar Ganesan @@aut@@ C. Geetha Priya @@aut@@ B.R. Venkatraman @@aut@@ Asad Nawaz @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	1691213802
id	DOAJ099907771
language_de	englisch
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callnumber-first	Q - Science
author	D. Raja Durai
spellingShingle	D. Raja Durai misc QD1-999 misc 5-Nitrovanilline misc Solvation misc DFT misc Schiff base misc Molecular Docking misc Chemistry Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties
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topic_title	QD1-999 Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties 5-Nitrovanilline Solvation DFT Schiff base Molecular Docking
topic	misc QD1-999 misc 5-Nitrovanilline misc Solvation misc DFT misc Schiff base misc Molecular Docking misc Chemistry
topic_unstemmed	misc QD1-999 misc 5-Nitrovanilline misc Solvation misc DFT misc Schiff base misc Molecular Docking misc Chemistry
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title	Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties
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title_full	Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties
author_sort	D. Raja Durai
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author_browse	D. Raja Durai S. Sowrirajan N. Elangovan Suliman Yousef Alomar T. Sankar Ganesan C. Geetha Priya B.R. Venkatraman Asad Nawaz
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title_sort	local energy decomposition (through methanol), biological activity prediction, solvents interaction (dft) and molecular docking simulation studies of schiff base: synthesis, characterization and fluorescence properties
callnumber	QD1-999
title_auth	Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties
abstract	The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard.
abstractGer	The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard.
abstract_unstemmed	The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard.
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title_short	Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties
url	https://doi.org/10.1016/j.rechem.2023.101030 https://doaj.org/article/727621f4cc6b478a9c228335c0e41409 http://www.sciencedirect.com/science/article/pii/S2211715623002692 https://doaj.org/toc/2211-7156
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author2	S. Sowrirajan N. Elangovan Suliman Yousef Alomar T. Sankar Ganesan C. Geetha Priya B.R. Venkatraman Asad Nawaz
author2Str	S. Sowrirajan N. Elangovan Suliman Yousef Alomar T. Sankar Ganesan C. Geetha Priya B.R. Venkatraman Asad Nawaz
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up_date	2024-07-04T00:51:20.381Z
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Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties

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