Tolufashe, FFLawal, MMGovender, Krishna KShode, FOSingh, T2021-04-302021-04-302021-03Tolufashe, 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/10204/120031093-32631873-4243https://doi.org/10.1016/j.jmgm.2021.107900http://hdl.handle.net/10204/12003A 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.AbstractenPentacyclic triterpenoidsMycobacterium tuberculosisFadA5Molecular dynamicsHybrid QM/MMBinding free energyONIOMOrbital and Molecular mechanicsExploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modellingArticleTolufashe, 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/10204/12003Tolufashe, 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/10204/12003Tolufashe 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.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 -24500