Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentrica
Brucea antidysentrica is one of the medicinal plants used traditionally to treat various diseases such as leprosy, wound, diarrhea, fever, eye disease, rabies and tumor/cancer. Phytochemical screening test of dichloromethane/methanol (1:1) and methanol extracts revealed the presence of alkaloids, ta...
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Adama Science and Technology University
2020-05-01
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Series: | Ethiopian Journal of Science and Sustainable Development |
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Online Access: | https://ejssd.astu.edu.et/index.php/EJSSD/article/view/184 |
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author | Tewabech Alemu Kebede Shenkute Rajalakshanan Eswaramoorthy Solomon Girmay Yadessa Melaku Dr. Milkyas Endale |
author_facet | Tewabech Alemu Kebede Shenkute Rajalakshanan Eswaramoorthy Solomon Girmay Yadessa Melaku Dr. Milkyas Endale |
author_sort | Tewabech Alemu |
collection | DOAJ |
description | Brucea antidysentrica is one of the medicinal plants used traditionally to treat various diseases such as leprosy, wound, diarrhea, fever, eye disease, rabies and tumor/cancer. Phytochemical screening test of dichloromethane/methanol (1:1) and methanol extracts revealed the presence of alkaloids, tannins, flavonoids, steroids and saponins, terpenoids, and phytosterols. Silica gel column chromatographic separation of dichloromethane/methanol (1:1) and acid-base extracts afforded compound 1, canthin-6-one (2) and 1,11-dimethoxycanthin-6-one (3). The crude extracts and isolated compounds were screened for in vitro antibacterial activity against strains of Salmonella thphimurium, Escherichia coli, Bacillus subtilis and Staphylococcus aureus. Canthin-6-one (2) and 1,11-dimethoxycanthin-6-one (3) exhibited promising antibacterial activity against E. coli and S. thphimurium (12.6±0.6 and 12.5±0.87 mm zone of inhibition, respectively) compared to ciprofloxacin (27.3±2.52 and 29±1.00 mm, respectively), at 0.5 mg/mL. The radical scavenging activity of dichloromethane/methanol (1:1) and acid-base extract were 83.3 % and 80 %, respectively, whereas alkaloids 1-3 displayed activity of 85.3 %, 87.5 % and 78.4 % at 100 µg/mL, respectively, suggesting that canthin-6-one (2) displayed promising radical scavenging activity. The molecular docking analysis showed compound 1 and 1,11-dimethoxycanthin-6-one (3) were found to show hydrogen bond interaction with active site amino acid residue PHE196 and ALA 51 at a distance of 1.5 Ao and 1.5 Ao, respectively. Hydrophobic interactions were observed between 2 and 3 with VAL201, LYS57, GLY200, ASN198, ALA51, LEU52 and ASN198, LEU52, VAL201, LYS57, respectively, suggesting the compounds may act as potential inhibitors of DNA gyrase enzyme. |
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spelling | doaj.art-abee73ac50374b1bbb63112c69114b5f2022-12-22T01:56:59ZengAdama Science and Technology UniversityEthiopian Journal of Science and Sustainable Development1998-05312663-32052020-05-017210.20372/ejssdastu:v7.i2.2020.184Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentricaTewabech AlemuKebede ShenkuteRajalakshanan EswaramoorthySolomon GirmayYadessa MelakuDr. Milkyas Endale0Adama Science and Technology UniversityBrucea antidysentrica is one of the medicinal plants used traditionally to treat various diseases such as leprosy, wound, diarrhea, fever, eye disease, rabies and tumor/cancer. Phytochemical screening test of dichloromethane/methanol (1:1) and methanol extracts revealed the presence of alkaloids, tannins, flavonoids, steroids and saponins, terpenoids, and phytosterols. Silica gel column chromatographic separation of dichloromethane/methanol (1:1) and acid-base extracts afforded compound 1, canthin-6-one (2) and 1,11-dimethoxycanthin-6-one (3). The crude extracts and isolated compounds were screened for in vitro antibacterial activity against strains of Salmonella thphimurium, Escherichia coli, Bacillus subtilis and Staphylococcus aureus. Canthin-6-one (2) and 1,11-dimethoxycanthin-6-one (3) exhibited promising antibacterial activity against E. coli and S. thphimurium (12.6±0.6 and 12.5±0.87 mm zone of inhibition, respectively) compared to ciprofloxacin (27.3±2.52 and 29±1.00 mm, respectively), at 0.5 mg/mL. The radical scavenging activity of dichloromethane/methanol (1:1) and acid-base extract were 83.3 % and 80 %, respectively, whereas alkaloids 1-3 displayed activity of 85.3 %, 87.5 % and 78.4 % at 100 µg/mL, respectively, suggesting that canthin-6-one (2) displayed promising radical scavenging activity. The molecular docking analysis showed compound 1 and 1,11-dimethoxycanthin-6-one (3) were found to show hydrogen bond interaction with active site amino acid residue PHE196 and ALA 51 at a distance of 1.5 Ao and 1.5 Ao, respectively. Hydrophobic interactions were observed between 2 and 3 with VAL201, LYS57, GLY200, ASN198, ALA51, LEU52 and ASN198, LEU52, VAL201, LYS57, respectively, suggesting the compounds may act as potential inhibitors of DNA gyrase enzyme.https://ejssd.astu.edu.et/index.php/EJSSD/article/view/184Key words: Antibacterial activity, Brucea antidysentrica, alkaloids, antioxidant activity, molecular docking |
spellingShingle | Tewabech Alemu Kebede Shenkute Rajalakshanan Eswaramoorthy Solomon Girmay Yadessa Melaku Dr. Milkyas Endale Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentrica Ethiopian Journal of Science and Sustainable Development Key words: Antibacterial activity, Brucea antidysentrica, alkaloids, antioxidant activity, molecular docking |
title | Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentrica |
title_full | Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentrica |
title_fullStr | Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentrica |
title_full_unstemmed | Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentrica |
title_short | Molecular docking analysis of antibacterial indole alkaloids from roots of Brucea antidysentrica |
title_sort | molecular docking analysis of antibacterial indole alkaloids from roots of brucea antidysentrica |
topic | Key words: Antibacterial activity, Brucea antidysentrica, alkaloids, antioxidant activity, molecular docking |
url | https://ejssd.astu.edu.et/index.php/EJSSD/article/view/184 |
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