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Title: Antimycobacterial, docking and molecular dynamic studies of pentacyclic triterpenes from Buddleja saligna leaves
Authors: Singh, Alveera 
Venugopala, Katharigatta Narayanaswamy 
Khedr, Mohammed A. 
Pillay, Mellendran
Nwaeze, Kenneth U.
Coovadia, Yacoob
Shode, Francis
Odhav, Bharti 
Keywords: Antimycobacterial activity;Buddleja saligna;Docking;fadA5 thiolase;Oleanolic acid;Pentacyclic triterpenes;Ursolic acid
Issue Date: 2017
Publisher: Taylor and Fancis Online
Source: Singh, A. 2017. Antimycobacterial, docking and molecular dynamic studies of pentacyclic triterpenes from Buddleja saligna leaves. Journal of Biomolecular Structure & Dynamic. 35(12): 2654-2664.
Journal: Journal of biomolecular structure and dynamics (Online) 
Buddleja saligna (family Buddlejaceae) is a medicinal plant endemic to South Africa. Two isomeric pentacyclic triterpenes, oleanolic acid and ursolic acid, were isolated from the leaves of B. saligna using silica gel column chromatography. Compounds oleanolic acid and ursolic acid were subjected to derivatization with acetic anhydride in the presence of pyridine to obtain oleanolic acid-3-acetate and ursolic acid-3-acetate, respectively. The structures of these compounds were fully characterized by detailed nuclear magnetic resonance (NMR) investigations, which included 1H and 13C NMR. Molecular docking studies predicted the free binding energy of the four triterpenes inside the steroid binding pocket of Mycobacterium tuberculosis fadA5 thiolase compared to a reported inhibitor. Thus, their ability to inhibit the growth of M. tuberculosis was predicted and was confirmed to possess significant antimycobacterial activity when tested against Mycobacterium smegmatis, M. tuberculosis H37Rv (ATCC 25177), clinical isolates of multi-drug-resistant M. tuberculosis (MDR-TB) and extensively drug-resistant M. tuberculosis (XDR-TB) using the Micro Alamar Blue Assay. Ursolic acid was isolated from this plant for the first time.
ISSN: 0739-1102 (print)
1538-0254 (online)
Appears in Collections:Research Publications (Applied Sciences)

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