Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study
Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugeno...
Ausführliche Beschreibung
Autor*in: |
Dhiman, Priyanka [verfasserIn] |
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E-Artikel |
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Sprache: |
Englisch |
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2019 |
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Anmerkung: |
© The Author(s) 2019 |
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Übergeordnetes Werk: |
Enthalten in: Chemistry central journal - London : BioMed Central, 2007, 13(2019), 1 vom: 26. März |
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Übergeordnetes Werk: |
volume:13 ; year:2019 ; number:1 ; day:26 ; month:03 |
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DOI / URN: |
10.1186/s13065-019-0552-4 |
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10.1186/s13065-019-0552-4 doi (DE-627)SPR030137497 (SPR)s13065-019-0552-4-e DE-627 ger DE-627 rakwb eng Dhiman, Priyanka verfasserin aut Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2019 Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. Neurological disorders (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Eugenol derivatives (dpeaa)DE-He213 In silico design (dpeaa)DE-He213 Radical scavenging activity (dpeaa)DE-He213 Malik, Neelam aut Khatkar, Anurag (orcid)0000-0002-0856-3620 aut Enthalten in Chemistry central journal London : BioMed Central, 2007 13(2019), 1 vom: 26. März (DE-627)525475176 (DE-600)2272440-0 1752-153X nnns volume:13 year:2019 number:1 day:26 month:03 https://dx.doi.org/10.1186/s13065-019-0552-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_22 GBV_ILN_2003 GBV_ILN_2027 GBV_ILN_4305 AR 13 2019 1 26 03 |
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10.1186/s13065-019-0552-4 doi (DE-627)SPR030137497 (SPR)s13065-019-0552-4-e DE-627 ger DE-627 rakwb eng Dhiman, Priyanka verfasserin aut Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2019 Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. Neurological disorders (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Eugenol derivatives (dpeaa)DE-He213 In silico design (dpeaa)DE-He213 Radical scavenging activity (dpeaa)DE-He213 Malik, Neelam aut Khatkar, Anurag (orcid)0000-0002-0856-3620 aut Enthalten in Chemistry central journal London : BioMed Central, 2007 13(2019), 1 vom: 26. März (DE-627)525475176 (DE-600)2272440-0 1752-153X nnns volume:13 year:2019 number:1 day:26 month:03 https://dx.doi.org/10.1186/s13065-019-0552-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_22 GBV_ILN_2003 GBV_ILN_2027 GBV_ILN_4305 AR 13 2019 1 26 03 |
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10.1186/s13065-019-0552-4 doi (DE-627)SPR030137497 (SPR)s13065-019-0552-4-e DE-627 ger DE-627 rakwb eng Dhiman, Priyanka verfasserin aut Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2019 Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. Neurological disorders (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Eugenol derivatives (dpeaa)DE-He213 In silico design (dpeaa)DE-He213 Radical scavenging activity (dpeaa)DE-He213 Malik, Neelam aut Khatkar, Anurag (orcid)0000-0002-0856-3620 aut Enthalten in Chemistry central journal London : BioMed Central, 2007 13(2019), 1 vom: 26. März (DE-627)525475176 (DE-600)2272440-0 1752-153X nnns volume:13 year:2019 number:1 day:26 month:03 https://dx.doi.org/10.1186/s13065-019-0552-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_22 GBV_ILN_2003 GBV_ILN_2027 GBV_ILN_4305 AR 13 2019 1 26 03 |
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10.1186/s13065-019-0552-4 doi (DE-627)SPR030137497 (SPR)s13065-019-0552-4-e DE-627 ger DE-627 rakwb eng Dhiman, Priyanka verfasserin aut Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2019 Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. Neurological disorders (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Eugenol derivatives (dpeaa)DE-He213 In silico design (dpeaa)DE-He213 Radical scavenging activity (dpeaa)DE-He213 Malik, Neelam aut Khatkar, Anurag (orcid)0000-0002-0856-3620 aut Enthalten in Chemistry central journal London : BioMed Central, 2007 13(2019), 1 vom: 26. März (DE-627)525475176 (DE-600)2272440-0 1752-153X nnns volume:13 year:2019 number:1 day:26 month:03 https://dx.doi.org/10.1186/s13065-019-0552-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_22 GBV_ILN_2003 GBV_ILN_2027 GBV_ILN_4305 AR 13 2019 1 26 03 |
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10.1186/s13065-019-0552-4 doi (DE-627)SPR030137497 (SPR)s13065-019-0552-4-e DE-627 ger DE-627 rakwb eng Dhiman, Priyanka verfasserin aut Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2019 Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. Neurological disorders (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Eugenol derivatives (dpeaa)DE-He213 In silico design (dpeaa)DE-He213 Radical scavenging activity (dpeaa)DE-He213 Malik, Neelam aut Khatkar, Anurag (orcid)0000-0002-0856-3620 aut Enthalten in Chemistry central journal London : BioMed Central, 2007 13(2019), 1 vom: 26. März (DE-627)525475176 (DE-600)2272440-0 1752-153X nnns volume:13 year:2019 number:1 day:26 month:03 https://dx.doi.org/10.1186/s13065-019-0552-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_22 GBV_ILN_2003 GBV_ILN_2027 GBV_ILN_4305 AR 13 2019 1 26 03 |
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Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study Neurological disorders (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Eugenol derivatives (dpeaa)DE-He213 In silico design (dpeaa)DE-He213 Radical scavenging activity (dpeaa)DE-He213 |
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Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study |
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Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study |
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Dhiman, Priyanka |
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Dhiman, Priyanka Malik, Neelam Khatkar, Anurag |
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Dhiman, Priyanka |
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lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study |
title_auth |
Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study |
abstract |
Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. © The Author(s) 2019 |
abstractGer |
Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. © The Author(s) 2019 |
abstract_unstemmed |
Abstract Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson’s disease and Alzheimer’s disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and $ H_{2} %$ O_{2} $ and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with $ IC_{50} $ values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with $ IC_{50} $ values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents. © The Author(s) 2019 |
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title_short |
Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study |
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