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March 1, 2026BiologyOpen Access

Structure-Based Screening of Deep-Sea Microbial Metabolites Against Plasmodium falciparum Dihydroorotate Dehydrogenase

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Authors

ASAvtar SinghPrince of Songkla UniversityKRKannan R. R. RengasamyPrince of Songkla UniversitySBSoottawat BenjakulPrince of Songkla University

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Overview

Integrated drug discovery identifies potential inhibitors of Plasmodium falciparum enzyme from marine sources, suggesting novel treatments.

Key Points

  • To discover and evaluate deep-sea microbial metabolites as novel inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase.
  • Conducted structure-based virtual screening of 1549 deep-sea microbial metabolites.
  • Used MM-GBSA for binding free-energy estimation and QikProp for ADME/Tox profiling.
  • Performed 100 ns molecular dynamics simulations to verify binding stability of compounds.
  • Identified five top compounds with Glide scores significantly higher than the clinically approved reference compound Primaquine.
  • Binding free energies of selected compounds ranged from −63.28 to −31.37 kcal·mol−1.
  • Top hits demonstrated stable interactions during molecular dynamics simulations, especially (±)-puniceusine P and 15-O-methyl ML-236A.

Cite This Study

Singh et al. (2026) studied this question.

synapsesocial.com/papers/69a3d8a7ec16d51705d2fb29https://doi.org/10.3390/biology15050392
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