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March 2, 2026Letters in Drug Design & DiscoveryOpen Access

Screening & Identification of aromatase inhibitors from natural sources towards therapeutic management of breast cancer using computational simulations

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Authors

RQRuqaiya QuddusSASalman AkhtarUKUsha Kiran

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Overview

This research identifies natural compounds with aromatase inhibitory effects for breast cancer management, suggesting potential new therapies.

Key Points

  • The study aims to discover natural aromatase inhibitors as alternatives for breast cancer therapy by screening analogs of existing drugs.
  • Screened structurally similar analogs of clinical aromatase inhibitors from PubChem.
  • Evaluated ADME-Tox properties and drug likeness of selected natural compounds.
  • Conducted molecular docking simulations to assess binding affinity towards aromatase.
  • Performed Molecular Dynamics Simulation (MDS) and additional analyses (PCA, FEL, MM/PBSA) to evaluate interaction stability.
  • Identified three natural compounds (C1, C2, C3) with strong binding affinity against aromatase.
  • PCA indicated favorable dynamic behavior of the shortlisted compounds.
  • FEL and MM/PBSA analyses supported their potential inhibitory strength.

Cite This Study

Quddus et al. (2026) studied this question.

synapsesocial.com/papers/69a528ecf1e85e5c73bf04dchttps://doi.org/10.1016/j.lddd.2026.100290
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Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Structure‐Guided Identification of Novel Aromatase Inhibitors Targeting Breast Carcinoma2024 · 1 citations
  2. 2Identification of potential novel aromatase inhibitors as therapeutic strategies against breast cancer: insight into molecular docking, MD simulations and ADMET profiling2025
  3. 3In-Silico Identification of Natural Compounds as Dual Inhibitors of Aromatase andCDK4/6: A Multi-Target Approach for ER-Positive Breast Cancer Treatment2026
  4. 4Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation2024 · 5 citations
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