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Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling

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dc.contributor.author Tolufashe, FF
dc.contributor.author Lawal, MM
dc.contributor.author Govender, Krishna K
dc.contributor.author Shode, FO
dc.contributor.author Singh, T
dc.date.accessioned 2021-04-30T09:39:44Z
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 (NICIS) en_US
dc.description.impactarea Centre for High Performance Computing 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


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