DFT-Guided Structural, Spectroscopic, and Pharmacological Evaluation of a Nitrogen-Containing Aromatic Compound (C₂₁H₁₉N₃O₃)
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DFT-Guided Structural, Spectroscopic, and Pharmacological Evaluation of a Nitrogen-Containing Aromatic Compound (C₂₁H₁₉N₃O₃)
Dr Devidutta Maurya
Asst Prof.- Physics
Govt Degeee College Barakhal
Sant Kabir Nagar Uttar Pradesh
devidutta.maurya@gmail.com
Abstract
The present study reports a comprehensive density functional theory (DFT)-guided structural, spectroscopic, and pharmacological investigation of a nitrogen-containing aromatic compound with molecular formula C₂₁H₁₉N₃O₃. Geometry optimization and electronic structure calculations were performed using an appropriate hybrid functional and polarized basis set to determine the most stable molecular conformation and associated quantum chemical descriptors. The optimized structure was further analyzed through frontier molecular orbital (HOMO–LUMO) distribution, energy gap, molecular electrostatic potential (MEP), global reactivity parameters, and natural bond orbital (NBO) interactions, providing insight into charge transfer characteristics, intramolecular stabilization, and reactive sites within the molecule. Simulated vibrational (IR) spectral data were assigned on the basis of potential energy distribution, confirming the presence of characteristic aromatic, amide, and heteroatom-containing functional groups. To evaluate biological relevance, molecular docking studies were conducted against a selected therapeutic protein target, revealing favorable binding affinity supported by hydrogen bonding, π–π stacking, and hydrophobic interactions within the active site. Complementary in-silico ADMET and drug-likeness assessments suggested acceptable pharmacokinetic behavior and compliance with standard medicinal chemistry rules. Overall, the integrated quantum chemical and pharmacological analysis highlights C₂₁H₁₉N₃O₃ as a structurally stable, electronically reactive, and biologically promising scaffold, providing a theoretical foundation for future experimental validation and rational drug design.
KEYWORDS
• Density Functional Theory (DFT)
• C₂₁H₁₉N₃O₃
• Frontier Molecular Orbitals
• Molecular Docking
• ADMET Prediction
• Spectroscopic Analysis
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