Phenothiazine derivatives: Synthesis, docking studies and antimicrobial activity

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-26 DOI:10.1016/j.molstruc.2024.140885

Nourah A. Al Zahrani , Huda A. Al-Ghamdi , Reda M. El‐Shishtawy

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Abstract

The antimicrobial effectiveness of five phenothiazine derivatives, namely A, B, C, D and E, was examined against three Gram-positive and three Gram-negative bacteria, as well as seven fungal species. Analysis of the gathered data revealed that all derivatives exhibited strong antibacterial properties. However, their performance as antifungal agents were comparatively less effective which may be attributed to cell structure of fungi. Notably, in several instances, the activity of the phenothiazine derivatives surpassed that of the reference drug penicillin 10. Furthermore, molecular docking studies provided additional evidence of the ability of these four derivatives to bind with the target enzyme PBP2a. The docking scores obtained ranged from -11.27 to -15.90 Kcal/mol. According to pharmacokinetics and ADME study, all phenothiazine derivatives A-E, as well as Penicillin 10, have a bioavailability higher than zero, ranging between 0.17 and 0.55. Phenothiazine derivative A is similar to the reference drug penicillin 10, indicating that it is the most bioactive.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.