Cargando…
Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections
Urinary tract infections (UTIs) are becoming more common, requiring extensive protection from antimicrobials. The global expansion of multi-drug resistance uropathogens in the past decade emphasizes the necessity of newer antibiotic treatments and prevention strategies for UTIs. Medicinal plants hav...
Autores principales: | , , , , , , , , , , , , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370325/ https://www.ncbi.nlm.nih.gov/pubmed/35956923 http://dx.doi.org/10.3390/molecules27154971 |
_version_ | 1784766759486619648 |
---|---|
author | Mehta, Jyoti Utkarsh, Kumar Fuloria, Shivkanya Singh, Tejpal Sekar, Mahendran Salaria, Deeksha Rolta, Rajan Begum, M. Yasmin Gan, Siew Hua Rani, Nur Najihah Izzati Mat Chidambaram, Kumarappan Subramaniyan, Vetriselvan Sathasivam, Kathiresan V. Lum, Pei Teng Uthirapathy, Subasini Fadare, Olatomide A. Awofisayo, Oladoja Fuloria, Neeraj Kumar |
author_facet | Mehta, Jyoti Utkarsh, Kumar Fuloria, Shivkanya Singh, Tejpal Sekar, Mahendran Salaria, Deeksha Rolta, Rajan Begum, M. Yasmin Gan, Siew Hua Rani, Nur Najihah Izzati Mat Chidambaram, Kumarappan Subramaniyan, Vetriselvan Sathasivam, Kathiresan V. Lum, Pei Teng Uthirapathy, Subasini Fadare, Olatomide A. Awofisayo, Oladoja Fuloria, Neeraj Kumar |
author_sort | Mehta, Jyoti |
collection | PubMed |
description | Urinary tract infections (UTIs) are becoming more common, requiring extensive protection from antimicrobials. The global expansion of multi-drug resistance uropathogens in the past decade emphasizes the necessity of newer antibiotic treatments and prevention strategies for UTIs. Medicinal plants have wide therapeutic applications in both the prevention and management of many ailments. Bacopa monnieri is a medicinal plant that is found in the warmer and wetlands regions of the world. It has been used in Ayurvedic systems for centuries. The present study aimed to investigate the antibacterial potential of the extract of B. monnieri leaves and its bioactive molecules against UTIs that are caused by Klebsiella pneumoniae and Proteus mirabilis. This in vitro experimental study was conducted by an agar well diffusion method to evaluate the antimicrobial effect of 80% methanol, 96% ethanol, and aqueous extracts of B. monnieri leaves on uropathogens. Then, further screening of their phytochemicals was carried out using standard methods. To validate the bioactive molecules and the microbe interactions, AutoDock Vina software was used for molecular docking with the Klebsiella pneumoniae fosfomycin resistance protein (5WEW) and the Zn-dependent receptor-binding domain of Proteus mirabilis MR/P fimbrial adhesin MrpH (6Y4F). Toxicity prediction and drug likeness were predicted using ProTox-II and Molinspiration, respectively. A molecular dynamics (MD) simulation was carried out to study the protein ligand complexes. The methanolic leaves extract of B. monnieri revealed a 22.3 mm ± 0.6 mm to 25.0 mm ± 0.5 mm inhibition zone, while ethanolic extract seemed to produce 19.3 mm ± 0.8 mm to 23.0 mm ± 0.4 mm inhibition zones against K. pneumoniae with the use of increasing concentrations. In the case of P. mirabilis activity, the methanolic extracts showed a 21.0 mm ± 0.8 mm to 24.0 mm ± 0.6 mm zone of inhibition and the ethanol extract produced a 17.0 mm ± 0.9 mm to 23.0 mm ± 0.7 mm inhibition zone with increasing concentrations. Carbohydrates, flavonoids, saponin, phenolic, and terpenoid were common phytoconstituents identified in B. monnieri extracts. Oroxindin showed the best interactions with the binding energies with 5WEW and 6Y4F, −7.5 kcal/mol and −7.4 kcal/mol, respectively. Oroxindin, a bioactive molecule, followed Lipinski’s rule of five and exhibited stability in the MD simulation. The overall results suggest that Oroxindin from B. monnieri can be a potent inhibitor for the effective killing of K. pneumoniae and P. mirabilis. Additionally, its safety has been established, indicating its potential for future drug discovery and development in the treatment for UTIs. |
format | Online Article Text |
id | pubmed-9370325 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-93703252022-08-12 Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections Mehta, Jyoti Utkarsh, Kumar Fuloria, Shivkanya Singh, Tejpal Sekar, Mahendran Salaria, Deeksha Rolta, Rajan Begum, M. Yasmin Gan, Siew Hua Rani, Nur Najihah Izzati Mat Chidambaram, Kumarappan Subramaniyan, Vetriselvan Sathasivam, Kathiresan V. Lum, Pei Teng Uthirapathy, Subasini Fadare, Olatomide A. Awofisayo, Oladoja Fuloria, Neeraj Kumar Molecules Article Urinary tract infections (UTIs) are becoming more common, requiring extensive protection from antimicrobials. The global expansion of multi-drug resistance uropathogens in the past decade emphasizes the necessity of newer antibiotic treatments and prevention strategies for UTIs. Medicinal plants have wide therapeutic applications in both the prevention and management of many ailments. Bacopa monnieri is a medicinal plant that is found in the warmer and wetlands regions of the world. It has been used in Ayurvedic systems for centuries. The present study aimed to investigate the antibacterial potential of the extract of B. monnieri leaves and its bioactive molecules against UTIs that are caused by Klebsiella pneumoniae and Proteus mirabilis. This in vitro experimental study was conducted by an agar well diffusion method to evaluate the antimicrobial effect of 80% methanol, 96% ethanol, and aqueous extracts of B. monnieri leaves on uropathogens. Then, further screening of their phytochemicals was carried out using standard methods. To validate the bioactive molecules and the microbe interactions, AutoDock Vina software was used for molecular docking with the Klebsiella pneumoniae fosfomycin resistance protein (5WEW) and the Zn-dependent receptor-binding domain of Proteus mirabilis MR/P fimbrial adhesin MrpH (6Y4F). Toxicity prediction and drug likeness were predicted using ProTox-II and Molinspiration, respectively. A molecular dynamics (MD) simulation was carried out to study the protein ligand complexes. The methanolic leaves extract of B. monnieri revealed a 22.3 mm ± 0.6 mm to 25.0 mm ± 0.5 mm inhibition zone, while ethanolic extract seemed to produce 19.3 mm ± 0.8 mm to 23.0 mm ± 0.4 mm inhibition zones against K. pneumoniae with the use of increasing concentrations. In the case of P. mirabilis activity, the methanolic extracts showed a 21.0 mm ± 0.8 mm to 24.0 mm ± 0.6 mm zone of inhibition and the ethanol extract produced a 17.0 mm ± 0.9 mm to 23.0 mm ± 0.7 mm inhibition zone with increasing concentrations. Carbohydrates, flavonoids, saponin, phenolic, and terpenoid were common phytoconstituents identified in B. monnieri extracts. Oroxindin showed the best interactions with the binding energies with 5WEW and 6Y4F, −7.5 kcal/mol and −7.4 kcal/mol, respectively. Oroxindin, a bioactive molecule, followed Lipinski’s rule of five and exhibited stability in the MD simulation. The overall results suggest that Oroxindin from B. monnieri can be a potent inhibitor for the effective killing of K. pneumoniae and P. mirabilis. Additionally, its safety has been established, indicating its potential for future drug discovery and development in the treatment for UTIs. MDPI 2022-08-05 /pmc/articles/PMC9370325/ /pubmed/35956923 http://dx.doi.org/10.3390/molecules27154971 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Mehta, Jyoti Utkarsh, Kumar Fuloria, Shivkanya Singh, Tejpal Sekar, Mahendran Salaria, Deeksha Rolta, Rajan Begum, M. Yasmin Gan, Siew Hua Rani, Nur Najihah Izzati Mat Chidambaram, Kumarappan Subramaniyan, Vetriselvan Sathasivam, Kathiresan V. Lum, Pei Teng Uthirapathy, Subasini Fadare, Olatomide A. Awofisayo, Oladoja Fuloria, Neeraj Kumar Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections |
title | Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections |
title_full | Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections |
title_fullStr | Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections |
title_full_unstemmed | Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections |
title_short | Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections |
title_sort | antibacterial potential of bacopa monnieri (l.) wettst. and its bioactive molecules against uropathogens—an in silico study to identify potential lead molecule(s) for the development of new drugs to treat urinary tract infections |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370325/ https://www.ncbi.nlm.nih.gov/pubmed/35956923 http://dx.doi.org/10.3390/molecules27154971 |
work_keys_str_mv | AT mehtajyoti antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT utkarshkumar antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT fuloriashivkanya antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT singhtejpal antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT sekarmahendran antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT salariadeeksha antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT roltarajan antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT begummyasmin antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT gansiewhua antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT raninurnajihahizzatimat antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT chidambaramkumarappan antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT subramaniyanvetriselvan antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT sathasivamkathiresanv antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT lumpeiteng antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT uthirapathysubasini antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT fadareolatomidea antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT awofisayooladoja antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections AT fulorianeerajkumar antibacterialpotentialofbacopamonnierilwettstanditsbioactivemoleculesagainsturopathogensaninsilicostudytoidentifypotentialleadmoleculesforthedevelopmentofnewdrugstotreaturinarytractinfections |