Computational integration for antifungal 1,2,4-triazole inhibitors design: QSAR, molecular docking, molecular dynamics simulations, ADME/Tox, and retrosynthesis studies

Computational integration for antifungal 1,2,4-triazole inhibitors design: QSAR, molecular docking, molecular dynamics simulations, ADME/Tox, and retrosynthesis studies

Fungal infections are a growing public health problem worldwide. Despite the availability of several medicines, their efficacy is still constrained by fungal resistance. This research conducted the 2D/3D-QSAR analysis on twenty-nine triazole molecules previously evaluated for their antifungal activi...

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Bibliographic Details
Main Authors: Soukaina Bouamrane, Ayoub Khaldan, Marwa Alaqarbeh, Abdelouahid Sbai, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine, Hamid Maghat
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Chemical Physics Impact
Subjects:
CoMFA
CoMSIA
HQSAR
Lipinski's rule
Protein–ligand interaction
Online Access:http://www.sciencedirect.com/science/article/pii/S266702242400046X

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http://www.sciencedirect.com/science/article/pii/S266702242400046X

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