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Pharmacokinetics, drug-likeness, antibacterial and antioxidant activity of secondary metabolites from the roots extracts of Crinum abyssinicum and Calotropis procera and in silico molecular docking study

Year 2022, Volume: 9 Issue: 4, 467 - 492, 21.12.2022
https://doi.org/10.21448/ijsm.1107685

Abstract

Crinum abyssinicum and Calotropis procera were traditionally used for the treatment of different diseases such as hypertension, diabetes, hepatitis B, skin infection, anticancer, asthma, fever, and diarrhea. The structures of the compounds were characterized by 1H NMR, 13C NMR, and DEPT-135 spectra. Compounds 1-3 were reported herein for the first time from the species of C. abyssinicum. The DCM/MeOH (1:1) and MeOH roots extracts of C. abyssinicum showed significant inhibitory activity against S. aureus and P. aeruginosa with a mean inhibition zone of 16.67 ± 1.20 and 16.33 ± 0.33 mm, respectively. Compounds 4 and 5 showed promising activity against E. coli with a mean inhibition zone of 17.7  0.8 and 17.7  1.2 mm, respectively. The results of DPPH activity showed the DCM: MeOH (1:1) and MeOH roots extracts of C. abyssinicum inhibited the DPPH radical by 52.86  0.24 % and 45.6  0.11 %, respectively, whereas compound 5 displayed 85.7 % of inhibition. The drug-likeness analysis showed that compounds 2-4 satisfy Lipinski’s rule of five with zero violations. Compounds 2, and 6 showed binding affinities of −6.0, and −6.7 kcal/mol against E. coli DNA gyrase B, respectively, while 3 and 5 showed −5.0 and −5.0 kcal/mol, respectively against human peroxiredoxin 5. Therefore, the in vitro antibacterial, radical scavenging activity along with the molecular docking analysis suggest the potential use of the extracts of C. abyssinicum and compounds 2, 5, 6, and 3, 5 can be considered as promising antibacterial agents and free radical scavengers, respectively.

Supporting Institution

Adama Science and Technology University (ASTU) and Salale University

Thanks

The authors are thankful to Adama Science and Technology University (ASTU) and Salale University for providing PhD study opportunity and paid leave of absence to Getachew Tegegn.

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Pharmacokinetics, drug-likeness, antibacterial and antioxidant activity of secondary metabolites from the roots extracts of Crinum abyssinicum and Calotropis procera and in silico molecular docking study

Year 2022, Volume: 9 Issue: 4, 467 - 492, 21.12.2022
https://doi.org/10.21448/ijsm.1107685

Abstract

Crinum abyssinicum and Calotropis procera were traditionally used for the treatment of different diseases such as hypertension, diabetes, hepatitis B, skin infection, anticancer, asthma, fever, and diarrhea. The structures of the compounds were characterized by 1H NMR, 13C NMR, and DEPT-135 spectra. Compounds 1-3 were reported herein for the first time from the species of C. abyssinicum. The DCM/MeOH (1:1) and MeOH roots extracts of C. abyssinicum showed significant inhibitory activity against S. aureus and P. aeruginosa with a mean inhibition zone of 16.67 ± 1.20 and 16.33 ± 0.33 mm, respectively. Compounds 4 and 5 showed promising activity against E. coli with a mean inhibition zone of 17.7  0.8 and 17.7  1.2 mm, respectively. The results of DPPH activity showed the DCM: MeOH (1:1) and MeOH roots extracts of C. abyssinicum inhibited the DPPH radical by 52.86  0.24 % and 45.6  0.11 %, respectively, whereas compound 5 displayed 85.7 % of inhibition. The drug-likeness analysis showed that compounds 2-4 satisfy Lipinski’s rule of five with zero violations. Compounds 2, and 6 showed binding affinities of −6.0, and −6.7 kcal/mol against E. coli DNA gyrase B, respectively, while 3 and 5 showed −5.0 and −5.0 kcal/mol, respectively against human peroxiredoxin 5. Therefore, the in vitro antibacterial, radical scavenging activity along with the molecular docking analysis suggest the potential use of the extracts of C. abyssinicum and compounds 2, 5, 6, and 3, 5 can be considered as promising antibacterial agents and free radical scavengers, respectively.

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Details

Primary Language English
Subjects Pharmacology and Pharmaceutical Sciences
Journal Section Articles
Authors

Getachew Tegegn 0000-0001-9249-384X

Yadessa Melaku 0000-0003-2599-0517

Rajalakshmanan Eswaramoorthy 0000-0002-8331-2100

Milkyas Endale Annisa 0000-0002-5301-9923

Publication Date December 21, 2022
Submission Date April 23, 2022
Published in Issue Year 2022 Volume: 9 Issue: 4

Cite

APA Tegegn, G., Melaku, Y., Eswaramoorthy, R., Endale Annisa, M. (2022). Pharmacokinetics, drug-likeness, antibacterial and antioxidant activity of secondary metabolites from the roots extracts of Crinum abyssinicum and Calotropis procera and in silico molecular docking study. International Journal of Secondary Metabolite, 9(4), 467-492. https://doi.org/10.21448/ijsm.1107685
International Journal of Secondary Metabolite

e-ISSN: 2148-6905