IN SILICO DRUG EVALUATION AND DRUG RESEARCH OF BIOACTIVE MOLECULE METHYL 4-BROMO-2-FLUOROBENZOATE

Abstract

Objective: The biochemical analysis plays an important role in pharmaceutical chemistry. Fungal infections are the most common infectious disease worldwide. The result of this research study can be very useful for the pharmacy and drug discovery process.

Material and Method: The experimental UV-Vis absorption is recorded with DMSO as solvent in SAIF IIT (Sophisticated Analytical Instrument Facility, Indian Institute of Technology, Chennai, India). Biologically active sites are reviewed by Gauss software via MEP. Toxic predictions are completed with the Preadme online tool. Protein-Ligand interaction was studied by Autodock tools 4.2.6.

Result and Discussion: Methyl 4-bromo-2-fluorobenzoate (MBF) molecule is structurally stable. Hydrogen binding sites of MBF molecule are found around carbonyl group. The HOMO/LUMO energy values are -6.509 eV and -4.305 eV, respectively. Stabilization energy (3.63 kcal/mol) was calculated as O4=C11 atoms. Toxicity parameters are calculated. Overall results shows stabilized MBF molecule is intoxic and suitable for drug nature of fungal diseases.

Keywords

• DFT
• drug likeness
• molecular docking
• NBO
• toxicity

BİYOAKTİF MOLEKÜL METİL 4-BROMO-2-FLOROBENZOAT'IN İN SİLİKO İLAÇ DEĞERLENDİRMESİ VE ARAŞTIRMASI

Abstract

Amaç: Biyokimyasal analiz farmasötik kimyada önemli bir rol oynar. Mantar enfeksiyonları dünya çapında en yaygın bulaşıcı hastalıktır. Bu araştırma çalışmasının sonucu, eczacılık ve ilaç keşif süreci için çok faydalı olabilir.

Gereç ve Yöntem: Deneysel UV-Vis absorpsiyonu çözücü olarak DMSO kullanılarak SAIF IIT'de (Gelişmiş Analitik Cihaz Tesisi, Hindistan Teknoloji Enstitüsü, Chennai, Hindistan) kaydedildi. Biyolojik olarak aktif bölgeler, Gauss yazılımı tarafından MEP aracılığıyla incelendi. Toksisite tahminlemesi Preadme çevrimiçi aracı ile tamamlandı. Protein-Ligand etkileşimi Autodock 4.2.6 programıyla incelendi.

Sonuç ve Tartışma: Metil 4-bromo-2-florobenzoat (MBF) molekülü yapısal olarak kararlıdır. MBF molekülünün hidrojen bağlanma yerleri karbonil grubu çevresinde bulunur. HOMO/LUMO enerji değerleri, sırasıyla -4,305 eV ve -6.509 eV'dir. Stabilizasyon enerjisi (3.63 kcal/mol) O4 = C11 atomları olarak hesaplandı. Toksisite parametreleri hesaplandı. MBF molekülü ile mantar proteini arasında iki hidrojen bağı oluştu. Genel sonuçlar, stabilize edilmiş MBF molekülünün zehirli olmadığını ve mantar hastalıkları için ilaç olarak uygun olduğunu göstermektedir.

Keywords

• DFT
• ilaç benzerliği
• moleküler yerleştirme
• NBO
• toksisite

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