In-silico studies of hydroxyxanthone derivatives as potential pfDHFR and pfDHODH inhibitor by molecular docking, molecular dynamics simulation, MM-PBSA calculation and pharmacokinetics prediction

In-silico studies of hydroxyxanthone derivatives as potential pfDHFR and pfDHODH inhibitor by molecular docking, molecular dynamics simulation, MM-PBSA calculation and pharmacokinetics prediction

The investigation of hydroxyxanthone derivatives has been conducted, including molecular docking, molecular dynamics simulation MM-PBSA binding energy calculation, and pharmacokinetics prediction of the potential plasmodium falciparum dihydrofolate reductase (pfDHFR) and plasmodium falciparum dihydr...

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Bibliographic Details
Main Authors: Lathifah Puji Hastuti, Faris Hermawan, Muthia Rahayu Iresha, Teni Ernawati, Firdayani
Format: Article
Language:English
Published: Elsevier 2024-01-01
Series:Informatics in Medicine Unlocked
Subjects:
In-silico
Molecular docking
Molecular dynamics
ADMET
Hydroxyxanthone
pfDHFR
Online Access:http://www.sciencedirect.com/science/article/pii/S2352914824000418

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