Abstract：
The development of antibacterial medications has recently been promoted due to the non- effective usage of antibiotics and the rise in severe bacterial infections. The effectiveness of antimicrobial therapy alternatives is constrained due to the prevalence of germs that are resistant to medications. Our current study\'s goal is to favor metallic compounds for antibiotic delivery in order to increase the effectiveness of the antibacterial regimen. Due to its bioactivity, potassium succinate-succinic acid is preferred because in general, the succinic acid compound has the greatest potential against microbial infections and a natural antibiotic because of its relative acidic nature. In the current study, the molecular geometry, band gap energies, molecular electrostatic interactions and potential energy distribution of the molecule were compared with those of certain succinate derivatives. The potential compound potassium succinate succinic acid was probed using FT-IR and FT-Raman analyses. Vibrational assignments pertaining to different modes of vibration with potential energy distribution have been improved by normal coordinate analysis. The chemical bond stability which is largely important for biological activity is studied using NBO analysis. The molecular docking study suggests that the molecule possesses antibacterial action and displays a minimal binding energy of -5.3 kcal/mol which can be endorsed for the prevention of any bacterial illness. From the results of our studies, the material would be stable and bioactive according to the FMO study, which indicates a band gap value of 4.35 eV and the pharmacokinetic features of the molecule, was predicted using the ADMET factors and the drug-likeness test.Communicated by Ramaswamy H. Sarma.
摘要：
由于抗生素的非有效使用和严重细菌感染的增加,最近促进了抗菌药物的开发。由于对药物具有抗性的细菌的流行,抗微生物疗法替代方案的有效性受到限制。我们目前研究的目标是将金属化合物用于抗生素递送，以提高抗菌方案的有效性。由于其生物活性,琥珀酸钾-琥珀酸是优选的，因为一般来说，琥珀酸化合物具有最大的抗微生物感染的潜力和天然抗生素，因为它的相对酸性性质。在目前的研究中,分子几何形状，带隙能量，将分子的静电相互作用和势能分布与某些琥珀酸酯衍生物进行了比较。使用FT-IR和FT-Raman分析探测了潜在的化合物琥珀酸钾琥珀酸。通过法线坐标分析，改进了具有势能分布的不同振动模式的振动分配。使用NBO分析研究了对生物活性非常重要的化学键稳定性。分子对接研究表明，该分子具有抗菌作用，并显示出-5.3kcal/mol的最小结合能，可用于预防任何细菌性疾病。从我们的研究结果来看,根据FMO的研究，这种材料将是稳定和生物活性的，这表明了4.35eV的带隙值和分子的药代动力学特征，使用ADMET因子和药物相似度测试进行预测。由RamaswamyH.Sarma沟通。
