Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations
A computational structure-based drug design approach was employed to identify inhibitors targeting the active site of the MTHFD2 enzyme. From a virtual screening of 2,36,561 natural product molecules, 12,764 molecules were retrieved, and 3,277 unique molecules were screened. After drug-likeness and...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424003530 |
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