dc.contributor.author |
Tolufashe, FF
|
|
dc.contributor.author |
Lawal, MM
|
|
dc.contributor.author |
Govender, Krishna K
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|
dc.contributor.author |
Shode, FO
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dc.contributor.author |
Singh, T
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|
dc.date.accessioned |
2021-04-30T09:39:44Z |
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dc.date.available |
2021-04-30T09:39:44Z |
|
dc.date.issued |
2021-03 |
|
dc.identifier.citation |
Tolufashe, F., Lawal, M., Govender, K.K., Shode, F. & Singh, T. 2021. Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling. <i>Journal of Molecular Graphics and Modelling.</i> http://hdl.handle.net/10204/12003 |
en_ZA |
dc.identifier.issn |
1093-3263 |
|
dc.identifier.issn |
1873-4243 |
|
dc.identifier.uri |
https://doi.org/10.1016/j.jmgm.2021.107900
|
|
dc.identifier.uri |
http://hdl.handle.net/10204/12003
|
|
dc.description.abstract |
A group of bioactive compounds known as triterpenoids, which are often found in plant materials, have been tested to possess nutritional and pharmaceutical activity. These plant components are referred to as nutraceuticals, and are used as therapeutic agents. In this study, we explore the interactions of betulinic acid (BA), oleanolic acid (OA), ursolic acid (UA), and maslinic acid (MA) against FadA5. Studies have identified FadA5, a trifunctional enzyme-like thiolase, as a target towards Mycobacterium tuberculosis inhibition. The investigation involves molecular dynamics (MD) and hybrid quantum mechanics/molecular mechanics (QM/MM) applications. Analyses of the four pentacyclic triterpenoids binding to FadA5 showed appreciable bioactivity against FadA5. The application of two or more theoretical models to unravel ligand—enzyme binding energies can pave the way for accurate binding affinity prediction and validation. |
en_US |
dc.format |
Abstract |
en_US |
dc.language.iso |
en |
en_US |
dc.relation.uri |
https://www.sciencedirect.com/science/article/pii/S1093326321000693 |
en_US |
dc.source |
Journal of Molecular Graphics and Modelling |
en_US |
dc.subject |
Pentacyclic triterpenoids |
en_US |
dc.subject |
Mycobacterium tuberculosis |
en_US |
dc.subject |
FadA5 |
en_US |
dc.subject |
Molecular dynamics |
en_US |
dc.subject |
Hybrid QM/MM |
en_US |
dc.subject |
Binding free energy |
en_US |
dc.subject |
ONIOM |
en_US |
dc.subject |
Orbital and Molecular mechanics |
en_US |
dc.title |
Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling |
en_US |
dc.type |
Article |
en_US |
dc.description.pages |
8pp |
en_US |
dc.description.cluster |
National Integrated Cyber InfraStructure |
en_US |
dc.description.impactarea |
CHPC |
en_US |
dc.identifier.apacitation |
Tolufashe, F., Lawal, M., Govender, K. K., Shode, F., & Singh, T. (2021). Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling. <i>Journal of Molecular Graphics and Modelling</i>, http://hdl.handle.net/10204/12003 |
en_ZA |
dc.identifier.chicagocitation |
Tolufashe, FF, MM Lawal, Krishna K Govender, FO Shode, and T Singh "Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling." <i>Journal of Molecular Graphics and Modelling</i> (2021) http://hdl.handle.net/10204/12003 |
en_ZA |
dc.identifier.vancouvercitation |
Tolufashe F, Lawal M, Govender KK, Shode F, Singh T. Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling. Journal of Molecular Graphics and Modelling. 2021; http://hdl.handle.net/10204/12003. |
en_ZA |
dc.identifier.ris |
TY - Article
AU - Tolufashe, FF
AU - Lawal, MM
AU - Govender, Krishna K
AU - Shode, FO
AU - Singh, T
AB - A group of bioactive compounds known as triterpenoids, which are often found in plant materials, have been tested to possess nutritional and pharmaceutical activity. These plant components are referred to as nutraceuticals, and are used as therapeutic agents. In this study, we explore the interactions of betulinic acid (BA), oleanolic acid (OA), ursolic acid (UA), and maslinic acid (MA) against FadA5. Studies have identified FadA5, a trifunctional enzyme-like thiolase, as a target towards Mycobacterium tuberculosis inhibition. The investigation involves molecular dynamics (MD) and hybrid quantum mechanics/molecular mechanics (QM/MM) applications. Analyses of the four pentacyclic triterpenoids binding to FadA5 showed appreciable bioactivity against FadA5. The application of two or more theoretical models to unravel ligand—enzyme binding energies can pave the way for accurate binding affinity prediction and validation.
DA - 2021-03
DB - ResearchSpace
DP - CSIR
J1 - Journal of Molecular Graphics and Modelling
KW - Pentacyclic triterpenoids
KW - Mycobacterium tuberculosis
KW - FadA5
KW - Molecular dynamics
KW - Hybrid QM/MM
KW - Binding free energy
KW - ONIOM
KW - Orbital and Molecular mechanics
LK - https://researchspace.csir.co.za
PY - 2021
SM - 1093-3263
SM - 1873-4243
T1 - Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling
TI - Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling
UR - http://hdl.handle.net/10204/12003
ER - |
en_ZA |
dc.identifier.worklist |
24500 |
en_US |