Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective

Abstract

This is the thesis in which the chapters are written as a set of discrete research publications, with an overall introduction and final summary. Typically, these chapters will have been published in internationally recognized, peer-reviewed journals. This is to certify that the contents of this thesis are the original research work of Miss Ntombikayise Tembe.

Molecular dynamics studies of CED‐4/CED‐9/EGL‐1 ternary complex reveal CED‐4 release mechanism in the linear apoptotic pathway of Caenorhabditis elegans

“…Principal component analysis (PCA) has been used to understand the conformational dynamics of diverse proteins 42–45 . We performed PCA to understand the atomic displacement and conformational flexibility of CED‐9 and CED‐4 in different conditions.…”

“…Principal component analysis (PCA) has been used to understand the conformational dynamics of diverse proteins. [42][43][44][45] We performed dynamics. The largest spread in the conformational space is found for CED-9 in CED-9/CED-4 complex in the direction of PC1 although some overlap is seen for CED-9 in CED-9/CED-4/EGL-1.…”

Identification of promising nutraceuticals against filarial immune-modulatory proteins: insights from in silico and ex vivo studies

“…Therefore, a higher RMSD value suggests higher atomic mobility and lesser stability of the protein. 45 A comparison of RMSD trajectories of all IMPs is shown in Fig. 3 .…”

Ursolic acid inhibits glioblastoma through suppressing TGFβ-mediated epithelial-mesenchymal transition (EMT) and angiogenesis

“…The exploration of natural compounds offers a promising path for creating novel anticancer agents, with growing interest in identifying effective natural treatments for gliomas. Ursolic acid (UA), identified in a wide range of traditional medicinal herbs as a pentacyclic triterpenic acid, has diverse biological activities such as anti-inflammatory, antioxidant, and anticancer properties through several pathways [ [27] , [28] , [29] ]. For example, UA has been shown to reduce inflammation in fat tissue by triggering the Akt-GLUT4 signaling pathway in elderly rats [ 30 ].…”