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Structure-activity insights and molecular modeling approaches of anti-TNBC agents: a comprehensive systematic review

Risqi Ayu Febriana1, Dhania Novitasari1,2, Nur Kusaira Khairul Ikram3

  • 1Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Indonesia.

Future Science OA
|February 13, 2026
PubMed
Abstract

Insights

Structural modifications of bioactive compounds significantly improve treatment for triple-negative breast cancer (TNBC). This review details structure-activity relationships and pharmacokinetic profiles of novel anti-TNBC agents.

Area of Science:

  • Medicinal Chemistry
  • Oncology
  • Pharmacology

Background:

  • Triple-negative breast cancer (TNBC) is an aggressive subtype lacking hormone receptors, presenting significant treatment challenges.
  • Current therapeutic strategies for TNBC are limited due to its aggressive nature and resistance to standard treatments.

Purpose of the Study:

  • To comprehensively evaluate the structure-activity relationship (SAR), structural modifications, pharmacokinetics, and molecular interactions of bioactive compounds for TNBC treatment.
  • To review advancements in anti-TNBC agent development from 2016 to February 2025.

Main Methods:

  • Systematic literature review of publications on TNBC therapeutics.
  • Analysis of structural modifications in nitrogen heterocycles, phenolic compounds, beta-lactams, and halogenated derivatives.
  • Evaluation of compound potency, selectivity, and pharmacokinetic profiles against key TNBC targets.

Main Results:

  • Structural modifications of nitrogen heterocycles, phenolic compounds, beta-lactams, and halogenated derivatives enhanced cytotoxic potency and selectivity.
  • Key molecular targets identified include CDK9, EGFR, FOXM1, PARP1, and tubulin.
  • Strategic modifications improved pharmacokinetic profiles of anti-TNBC agents.

Conclusions:

  • Structural modifications are crucial for enhancing the potency, selectivity, and pharmacokinetics of anti-TNBC agents.
  • Future research should focus on polypharmacology and advanced delivery systems to combat TNBC heterogeneity.
  • Translational validation of novel agents is essential for clinical application in TNBC treatment.
Keywords:
In silico drug designin vitro assaymolecular targeted therapynovel medicinal compoundstructure modificationtriple negative breast cancer

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