Department of Molecular and Biomolecular Physics, National Institute for R&D of Isotopic and Molecular Technologies, Donat 67-103, 400293 Cluj-Napoca, Romania.
Faculty of Physics, Babeș-Bolyai University, Kogălniceanu 1, 400084 Cluj-Napoca, Romania.
Int J Mol Sci. 2022 Oct 21;23(20):12685. doi: 10.3390/ijms232012685.
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 of is proposed as a clinically relevant insight resulting from the synergistic cheminformatics and vibrational study on CBC and AZL.
首次报道了苯唑西林（OXN）、羧苄西林（CBC）和阿洛西林（AZL）的拉曼光谱，并结合密度泛函理论（DFT）方法，使用 B3LYP 交换相关函数与 6-31G(d)和 6-311+G(2d,p)基组，对其进行了完整的简正模式分配。对五种青霉素，包括 OXN、CBC 和 AZL 进行了分子对接研究。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，揭示了它们针对特定致病菌株的化学反应性和相关效率。通过使用圆盘扩散法，在革兰氏阳性和革兰氏阴性的几个物种上测试和证实了它们的杀菌活性。此外，还提出了基于表面增强拉曼光谱（SERS）-主成分分析（PCA）的方法，作为对 CBC 和 AZL 的协同化学信息学和振动研究的临床相关见解。
