<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Puranik, Ninad V.</style></author><author><style face="normal" font="default" size="100%">Swami, Sagar</style></author><author><style face="normal" font="default" size="100%">Misar, Ashwini V.</style></author><author><style face="normal" font="default" size="100%">Mamgain, Ritu</style></author><author><style face="normal" font="default" size="100%">Gulawani, Swapnaja S.</style></author><author><style face="normal" font="default" size="100%">Dhiman, Sarkar</style></author><author><style face="normal" font="default" size="100%">Srivastava, Pratibha</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First synthesis of podocarflavone A and its analogs and evaluation of their antimycobacterial potential against mycobacterium tuberculosis with the support of virtual screening</style></title><secondary-title><style face="normal" font="default" size="100%">Natural Product Research</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">and MMGBSA</style></keyword><keyword><style  face="normal" font="default" size="100%">antimycobacterial activity</style></keyword><keyword><style  face="normal" font="default" size="100%">docking</style></keyword><keyword><style  face="normal" font="default" size="100%">MD simulations</style></keyword><keyword><style  face="normal" font="default" size="100%">MMPBSA</style></keyword><keyword><style  face="normal" font="default" size="100%">Podocarflavone A synthesis</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">36</style></volume><pages><style face="normal" font="default" size="100%">3879-3886</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	The first synthetic route developed for Podocarflavone A reported from Podocarpus macrophyllus and its analogs in 7 steps. Computational analysis for binding with the pantothenate kinase (3AVO) of Mycobacterium tuberculosis showed their docking score (ds) in the range of -8.9 to -9.3 Kcal/mol. MD simulations delineated the stability of the protein-ligand complexes in the TIP3P model. MMGBSA and MMPBSA values of 8d were -42.46 Kcal/mol and -14.58 Kcal/mol, respectively. Further in-vitro antitubercular screening of compounds 8a, 8d, and 8e against M. tuberculosis H37Ra using XRMA protocol exhibited promising antimycobacterial activity with IC50 values 21.82 mu g/mL, 15.55 mu g/mL, and 16.56 mu g/mL, respectively. Compounds 8a, 8d, and 8e showed antibacterial activity with IC50 values 41.56 mu g/mL, 24.72 mu g/mL, and 72.45 mu g/mL respectively against the Staphylococcus aureus. 8a and 8d showed inhibition with IC50 values 39.6 mu g/mL and 27.64 mu g/mL, respectively, against Bacillus subtilis. The present study could help in the further development of lead molecules against tuberculosis.&lt;/p&gt;
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