Hypothetical confirmation for the anti-bacterial compound potassium succinate-succinic acid in comparison with certain succinate derivatives

被引:5
作者
Dexlin, X. D. Divya [1 ,2 ,3 ]
Tarika, J. D. Deephlin [1 ,2 ,3 ]
Kumar, A. Arun [4 ]
Beaula, T. Joselin [1 ,2 ,3 ,5 ]
机构
[1] Malankara Catholic Coll, Dept Phys, Mariagiri, Tamil Nadu, India
[2] Malankara Catholic Coll, Res Ctr, Mariagiri, Tamil Nadu, India
[3] Manonmaniam Sundaranar Univ, Tirunelveli, Tamil Nadu, India
[4] Methodist Coll Engn & Technol Autonomous, Dept Phys H & Sc, Hyderabad, India
[5] Malankara Catholic Coll, Res Ctr, Dept Phys, Kaliyakkavilai 629153, Tamil Nadu, India
关键词
Molecular stability; binding energy; infrared; bioactive; non-covalent; pharmacokinetic; CHEMICAL COMPUTATIONS; FT-RAMAN; SPECTRA; IR;
D O I
10.1080/07391102.2023.2199078
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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
引用
收藏
页码:1237 / 1248
页数:12
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