Abstract Conformational analysis was carried out for N -(5-aminopyridin-2-yl)acetamide (APA) molecule. The most stable, optimized structure was predicted by the density functional theory calculations using the B3LYP functional with cc-pVQZ basis set. The optimized structural parameters and vibrational frequencies were calculated. The experimental and theoretical vibrational frequencies were assigned and compared. Ultraviolet–visible spectrum was simulated and validated experimentally. The molecular electrostatic potential surface was simulated. Frontier molecular orbitals and related molecular properties were computed, which reveals that the higher molecular reactivity and stability of the APA molecule and further density of states spectrum was simulated. The natural bond orbital analysis was also performed to confirm the bioactivity of the APA molecule. Antidiabetic activity was studied based on the molecular docking analysis and the APA molecule was identified that it can act as a good inhibitor against diabetic nephropathy.

中文翻译：

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N-(5-氨基吡啶-2-基)乙酰胺的振动、光谱、分子对接和密度泛函理论研究

摘要 对N-(5-氨基吡啶-2-基)乙酰胺(APA)分子进行了构象分析。最稳定、最优化的结构是通过密度泛函理论计算使用具有 cc-pVQZ 基组的 B3LYP 泛函预测的。计算优化后的结构参数和振动频率。分配和比较了实验和理论振动频率。紫外 - 可见光谱被模拟和实验验证。模拟分子静电势面。计算了前沿分子轨道和相关分子性质，表明模拟了APA分子更高的分子反应性和稳定性以及进一步的态谱密度。还进行了自然键轨道分析以确认 APA 分子的生物活性。基于分子对接分析研究了抗糖尿病活性，发现APA分子可以作为糖尿病肾病的良好抑制剂。