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Journals / Yükseköğretim ve Bilim Dergisi / 2026 / Cilt: 16 Sayı: 2

Structural, Electronic and In Silico Biological Activity Evaluation of 5-methyl-3-phenyl-1H-1,2,4-triazole-5carboxaldehyde Molecule

5-metil-3-fenil-1H-1,2,4-triazol-5-karboksaldehit Molekülünün Yapısal, Elektronik ve Bilgisayar Destekli Biyolojik Aktivite Değerlendirmesi

Ceyhun Küçük(Zonguldak Bülent Ecevit Üniversitesi)0000-0003-4457-8798
Sibel Çelik(KIRŞEHİR AHİ EVRAN ÜNİVERSİTESİ)0000-0002-4852-3826
Pages
343–355
Publication Date
2026-08-31
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AI Summary & Key Takeaways

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⚡ TL;DR(Too Long; Didn't Read)

Overall, the obtained findings indicate that MPTrzCHO possesses remarkable interaction capability toward biological targets and may serve as a potentially biologically active 1,2,4-triazole derivative and a promising starting scaffold for the development of new pharmacological structures in future experimental studies.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, the structural, electronic, and biological interaction properties of 5-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxaldehyde (MPTrzCHO), a 1,2,4-triazole derivative, were investigated using density functional theory (DFT) and molecular docking approaches.
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Key Findings & Data:To determine the most stable geometry of the molecule, conformational analysis was first performed using the MMFF force field approach, followed by geometry optimization at the DFT/B3LYP/6-311++G(d,p) theoretical level.
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Conclusion & Impact:Overall, the obtained findings indicate that MPTrzCHO possesses remarkable interaction capability toward biological targets and may serve as a potentially biologically active 1,2,4-triazole derivative and a promising starting scaffold for the development of new pharmacological structures in future experimental studies.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Triazol · DFT · Moleküler kenetlenme

Abstract

In this study, the structural, electronic, and biological interaction properties of 5-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxaldehyde (MPTrzCHO), a 1,2,4-triazole derivative, were investigated using density functional theory (DFT) and molecular docking approaches. To determine the most stable geometry of the molecule, conformational analysis was first performed using the MMFF force field approach, followed by geometry optimization at the DFT/B3LYP/6-311++G(d,p) theoretical level. To evaluate the reliability of the calculated results, comparative calculations were additionally carried out using the cc-pVDZ basis set and the IEFPCM model in a water solvent environment. The electronic structure of the molecule was investigated through frontier molecular orbital (HOMO–LUMO), molecular electrostatic potential (MEP), APT, Hirshfeld, and NBO atomic charge distribution, natural bond orbital (NBO), and reduced density gradient–non-covalent interaction (RDG–NCI) analyses. The obtained results revealed a stable and highly polarized electronic structure characterized by electron density concentration around the O and N heteroatoms. The similar distributions obtained from different basis sets and solvent environments in the HOMO–LUMO, MEP, and atomic charge analyses demonstrated the methodological consistency of the theoretical results. Molecular docking studies performed with the VEGFR-2 (PDB: 4ASD) enzyme showed that the MPTrzCHO molecule can establish hydrogen bonding and hydrophobic interactions within the active site. In addition, in silico toxicity estimations performed using the ProTox 3.0 platform revealed that the molecule exhibits inactive cytotoxicity and immunotoxicity profiles; however, possible hepatotoxic, carcinogenic, and mutagenic effects were also predicted. Overall, the obtained findings indicate that MPTrzCHO possesses remarkable interaction capability toward biological targets and may serve as a potentially biologically active 1,2,4-triazole derivative and a promising starting scaffold for the development of new pharmacological structures in future experimental studies.

Özet

Bu çalışmada, bir 1,2,4-triazol türevi olan 5-metil-3-fenil-1H-1,2,4-triazol-5-karboksaldehit (MPTrzCHO) molekülünün yapısal, elektronik ve biyolojik etkileşim özellikleri yoğunluk fonksiyonel teorisi (DFT) ve moleküler kenetlenme yaklaşımları kullanılarak araştırılmıştır. Molekülün en kararlı geometrisini belirlemek amacıyla öncelikle MMFF kuvvet alanı yaklaşımı kullanılarak konformasyonel analiz gerçekleştirilmiş, ardından DFT/B3LYP/6-311++G(d,p) teorik seviyesinde geometri optimizasyonu yapılmıştır. Hesaplama sonuçlarının güvenilirliğini değerlendirmek amacıyla ek olarak cc-pVDZ baz seti ve su çözücü ortamında IEFPCM modeli kullanılarak karşılaştırmalı hesaplamalar gerçekleştirilmiştir. Molekülün elektronik yapısı; sınır moleküler orbital (HOMO–LUMO), moleküler elektrostatik potansiyel (MEP), APT, Hirshfeld ve NBO atomik yük dağılımları, doğal bağ orbitali (NBO) ve indirgenmiş yoğunluk gradyanı–kovalent olmayan etkileşim (RDG–NCI) analizleri aracılığıyla incelenmiştir. Elde edilen sonuçlar, özellikle O ve N heteroatomları çevresinde yoğunlaşan elektron yoğunluğu ile karakterize kararlı ve polarize bir elektronik yapı ortaya koymuştur. HOMO–LUMO, MEP ve atomik yük analizlerinde farklı baz setleri ve çözücü ortamında elde edilen benzer dağılımlar, teorik sonuçların metodolojik olarak tutarlı olduğunu göstermiştir. VEGFR-2 (PDB: 4ASD) enzimi ile gerçekleştirilen moleküler kenetlenme çalışmaları, MPTrzCHO molekülünün aktif bölge ile hidrojen bağları ve hidrofobik etkileşimler kurabildiğini göstermiştir. Ayrıca ProTox 3.0 platformu kullanılarak gerçekleştirilen in silico toksisite tahminleri, molekülün sitotoksisite ve immünotoksisite açısından inaktif bir profil sergilediğini; ancak olası hepatotoksik, karsinojenik ve mutajenik etkiler gösterebileceğini ortaya koymuştur. Genel olarak elde edilen bulgular, MPTrzCHO molekülünün biyolojik hedeflerle etkileşim kapasitesi açısından dikkat çekici özellikler taşıdığını ve gelecekte gerçekleştirilecek deneysel çalışmalar için potansiyel bir biyolojik aktif 1,2,4-triazol türevi ve yeni farmakolojik yapıların geliştirilmesinde değerlendirilebilecek bir başlangıç iskeleti olabileceğini göstermektedir.

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Cite This Article

Küçük, C., Çelik, S. (2026). Structural, Electronic and In Silico Biological Activity Evaluation of 5-methyl-3-phenyl-1H-1,2,4-triazole-5carboxaldehyde Molecule. Yükseköğretim ve Bilim Dergisi, Cilt: 16 Sayı: 2, 343–355. https://doi.org/10.5961/higheredusci.1882268

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