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September 17, 2025International Journal of Applied PharmaceuticsOpen Access

Molecular Docking and Admet Properties of Novel 5-Methyl-6ah-Benzo 4, 5 Oxazolo 3,2-Aquinolin-2-Ol Derivatives for Their Anti-Cancer Activity

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Authors

SMSimpi MehtaPKPoonam KaswanPRPooja Ranjan

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Overview

Analysis demonstrates high binding affinity and favorable ADMET properties in novel oxazole derivatives, suggesting potential as anti-cancer agents targeting amine oxidase.

Key Points

  • Compounds 8 and 10 exhibited the highest binding affinities of –10.219 and –10.461 kcal/mol respectively.
  • All designed ligands showed favorable pharmacokinetic profiles, indicating strong potential for oral absorption and low toxicity.
  • Molecular docking simulations revealed significant hydrophobic and π–π stacking interactions with key residues in the AO active site.
  • These findings point to the potential of oxazole derivatives as effective scaffolds for developing new anti-cancer therapeutics.

Cite This Study

Mehta et al. (2025) studied this question.

synapsesocial.com/papers/68d42c51713b0b5dfea6f991https://doi.org/10.22159/ijap.2025v17i5.54488
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