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Journals / Acta Medica Nicomedia / 2026 / Cilt: 9

SUPPRESSING BREAST CANCER VIA 2KS1 PROTEIN USING BIOCHEMICAL DE NOVO DRUG DESIGN AND REPURPOSING OF VALPROIC ACID DERIVATIVES WITH BETTER INDICATIONS: COMPREHENSIVE MOLECULAR DOCKING, MOLECULAR DYNAMICS SIMULATIONS, 1H NMR, AND ADMET ESTIMATIONS

2KS1 PROTEİNİ ARACILIĞIYLA MEME KANSERİNİN BASKILANMASI: GELİŞTİRİLMİŞ ENDİKASYONLARA SAHİP VALPROİK ASİT TÜREVLERİNİN BİYOKİMYASAL DE NOVO İLAÇ TASARIMI VE YENİDEN KONUMLANDIRILMASI; KAPSAMLI MOLEKÜLER KENETLENME, MOLEKÜLER DİNAMİK SİMÜLASYONLARI,¹H NMR VE ADMET TAHMİNLERİ

Soykan Agar(KOCAELİ SAĞLIK VE TEKNOLOJİ ÜNİVERSİTESİ, DİŞ HEKİMLİĞİ FAKÜLTESİ)0000-0002-9870-6882
Pages
1–8
Publication Date
2026-03-03
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Conclusion: Being able to conduct such a crucial cancer study proves the fact that this study sheds light on the potential of new highly efficient drug molecules for future studies in terms of in vitro and in vivo for the suppression of breast cancer disease.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Objective: This comprehensive in silico computational and theoretical biochemistry/organic chemistry research study covers the inhibition methodologies of 2KS1, which is an essential template for breast cancer-suppressing research.
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Key Findings & Data:Pharmacological organic chemistry effects of these analogues were enhanced to suppress 2KS1 better.
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Conclusion & Impact:Conclusion: Being able to conduct such a crucial cancer study proves the fact that this study sheds light on the potential of new highly efficient drug molecules for future studies in terms of in vitro and in vivo for the suppression of breast cancer disease.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Valproik asit · Meme kanseri · In Silico ilaç tasarımı

Abstract

Objective: This comprehensive in silico computational and theoretical biochemistry/organic chemistry research study covers the inhibition methodologies of 2KS1, which is an essential template for breast cancer-suppressing research. Methods: To block the active site domain binding site of this protein, three de novo designed organic molecules by derivatizing Valproic Acid (VPA) were studied. Pharmacological organic chemistry effects of these analogues were enhanced to suppress 2KS1 better. The most recent molecular docking, molecular dynamics (MD), 1H NMR, and ADMET values showed that the derivatives of VPA exhibit better docking scores along with lower (better) inhibition constants and higher oral absorption percentage values compared to pristine VPA, meaning that the analogues possess better indications/pharmacological profiles. Results: The new drug candidate derivatives showed approximately 50 to 200 times inhibition constant efficiency (1/50th to 1/200th of the dose usage) in the affinity and suppression capability compared to pristine VPA. Conclusion: Being able to conduct such a crucial cancer study proves the fact that this study sheds light on the potential of new highly efficient drug molecules for future studies in terms of in vitro and in vivo for the suppression of breast cancer disease.

Özet

Amaç: Bu kapsamlı in silico hesaplamalı ve teorik biyokimya/organik kimya araştırma çalışması, meme kanseri baskılama araştırmaları için temel bir şablon olan 2KS1'in inhibisyon metodolojilerini kapsamaktadır. Yöntem : Bu proteinin aktif bağlanma bölgesini bloklamak için, Valproik Asit (VPA) türevleri kullanılarak tasarlanan üç yeni organik molekül çalışılmıştır. Bu analogların, 2KS1'i daha iyi baskılamak için farmakolojik organik kimya etkileri güçlendirilmiştir. En son moleküler kenetlenme, moleküler dinamik (MD), Proton Nükleer Manyetik Rezonans (1H NMR) ve Emilim, Dağılım, Metabolizma, Atılım ve Toksisite (ADMET) değerleri, VPA türevlerinin, orijinal VPA'ya kıyasla daha düşük (daha iyi) inhibisyon sabitleri ve daha yüksek oral emilim yüzdesi değerleri ile birlikte daha iyi kenetlenme puanları sergilediğini göstermiştir, bu da analogların daha iyi endikasyonlara/farmakolojik profillere sahip olduğu anlamına gelmektedir. Bulgular: Yeni ilaç adayı türevleri, saf VPA'ya kıyasla afinite ve baskılama kabiliyetinde yaklaşık 50 ile 200 kat inhibisyon sabiti verimliliği (doz kullanımının 1/50 ile 1/200'ü) göstermiştir. Sonuç: Böylesine önemli bir kanser çalışmasını yürütebilmek, bu çalışmanın meme kanseri hastalığının baskılanması için in vitro ve in vivo açısından gelecekteki çalışmalar için yeni çok etkin ilaç moleküllerinin potansiyeline ışık tuttuğunu kanıtlamaktadır.

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Cite This Article

Agar, S. (2026). SUPPRESSING BREAST CANCER VIA 2KS1 PROTEIN USING BIOCHEMICAL DE NOVO DRUG DESIGN AND REPURPOSING OF VALPROIC ACID DERIVATIVES WITH BETTER INDICATIONS: COMPREHENSIVE MOLECULAR DOCKING, MOLECULAR DYNAMICS SIMULATIONS, 1H NMR, AND ADMET ESTIMATIONS. Acta Medica Nicomedia, Cilt: 9, 1–8. https://doi.org/10.53446/actamednicomedia.1814887

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