@article {47062,
	title = {First synthesis of podocarflavone A and its analogs and evaluation of their antimycobacterial potential against mycobacterium tuberculosis with the support of virtual screening},
	journal = {Natural Product Research},
	volume = {36},
	year = {2022},
	month = {AUG},
	pages = {3879-3886},
	type = {Article},
	abstract = {<p>
	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.</p>
},
	keywords = {and MMGBSA, antimycobacterial activity, docking, MD simulations, MMPBSA, Podocarflavone A synthesis},
	issn = {1478-6419},
	doi = {10.1080/14786419.2021.1893317},
	author = {Puranik, Ninad V. and Swami, Sagar and Misar, Ashwini V. and Mamgain, Ritu and Gulawani, Swapnaja S. and Dhiman, Sarkar and Srivastava, Pratibha}
}
