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De Gruyter Brill - Innovations in Molecular & Materials Science
De Gruyter Brill - Innovations in Molecular & Materials Science
@degruyterbrillimms.bsky.social
1 month ago
Evaluation of natural compounds as folate biosynthesis inhibitors in Mycobacterium leprae using docking, ADMET analysis, and molecular dynamics simulation

Evaluation of natural compounds as folate biosynthesis inhibitors in Mycobacterium leprae using docking, ADMET analysis, and molecular dynamics simulation

Screening of 1,400 #NaturalCompounds identified three potential FolP inhibitors targeting folate biosynthesis in #Mycobacteriumleprae exhibiting strong docking scores, favorable #ADMET profile, & stable binding in MD simulations.
#OpenChemistry #OpenAccess: doi.org/10.1515/chem...

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De Gruyter Brill - Innovations in Molecular & Materials Science
De Gruyter Brill - Innovations in Molecular & Materials Science
@degruyterbrillimms.bsky.social
7 months ago
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This in silico study identifies three natural compounds with strong FolP #proteinbinding and favorable #ADMET profiles as potential #MycobacteriumLeprae inhibitors, offering a promising strategy for advanced #leprosy treatment.

#OpenAccess in Open Chemistry: doi.org/10.1515/chem...

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