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Abstract：
Raman spectra of oxacillin (OXN), carbenicillin (CBC), and azlocillin (AZL) are reported for the first time together with their full assignment of the normal modes, as calculated using Density Functional Theory (DFT) methods with the B3LYP exchange-correlation functional coupled to the 6-31G(d) and 6-311+G(2d,p) basis sets. Molecular docking studies were performed on five penicillins, including OXN, CBC, and AZL. Subsequently, their chemical reactivity and correlated efficiency towards specific pathogenic strains were revealed by combining frontier molecular orbital (FMO) data with molecular electrostatic potential (MEP) surfaces. Their bactericidal activity was tested and confirmed on a couple of species, both Gram-positive and Gram-negative, by using the disk diffusion method. Additionally, a surface-enhanced Raman spectroscopy (SERS)-principal component analysis (PCA)-based resistogram of A. hydrophila is proposed as a clinically relevant insight resulting from the synergistic cheminformatics and vibrational study on CBC and AZL.
摘要：
苯唑西林(OXN)的拉曼光谱,羧苄青霉素（CBC），首次报道了阿洛西林（AZL）及其对正常模式的完全分配，如使用密度泛函理论（DFT）方法计算的那样，B3LYP交换相关函数耦合到6-31G（d）和6-311G（2d，P)基础集。对五种青霉素进行了分子对接研究，包括OXN,CBC,AZL随后，通过将前沿分子轨道（FMO）数据与分子静电势（MEP）表面相结合，揭示了它们对特定病原菌的化学反应性和相关效率。它们的杀菌活性在几个物种上进行了测试和确认，革兰氏阳性和革兰氏阴性，通过使用磁盘扩散方法。此外,基于表面增强拉曼光谱（SERS）-主成分分析（PCA）的嗜水气单胞菌的电阻图被认为是对CBC和AZL的协同化学信息学和振动研究得出的临床相关见解。
