Ecological spectroscopic methodologies for quantifying co-administered drugs in human plasma by photochemical quantum mechanical simulation

• Published in: Heliyon Vol. 10; no. 3; p. e24466
• Main Authors: S. Eissa, Maya, Attala, Khaled, Elsonbaty, Ahmed, Mostafa, Aziza E., A. Abdel Salam, Randa, M. Hadad, Ghada, Abdelshakour, Mohamed A.
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 15.02.2024; Elsevier
• Subjects: Agree greenness protocol; Fourier self-deconvolution; Genetic algorithm; Greenness by design; Molecular dynamics simulation; Photochemical quantum mechanical simulation; Greenness by design; Photochemical quantum mechanical simulation; Molecular dynamics simulation; Genetic algorithm; Fourier self-deconvolution; Agree greenness protocol
• ISSN: 2405-8440; 2405-8440
• DOI: 10.1016/j.heliyon.2024.e24466

Urinary tract infections (UTIs) constitute the second most prevalent bacterial infections in the elderly demographic. The treatment landscape involves various antibiotics targeting the causative organisms; nevertheless, the emergence of resistance significantly impacts therapeutic effectiveness. Presently, a fixed-dose pharmaceutical combination is advocated to optimize patient outcomes by mitigating the risks of bacterial resistance and associated side effects. Ofloxacin (OFL) and cefpodoxime proxetil (CPD) combinations, co-administered with flavoxate hydrochloride (FLV), have demonstrated efficacy in UTI cases, offering relief from concomitant symptoms. In the pharmaceutical market, fixed-dose combinations have gained prominence, driven by advantages such as enhanced patient medication adherence and compliance. In the realm of analytical chemistry, the integration of green practices in the initial phases of method development is exemplified by the Greenness by Design (GbD) strategy. While univariate spectroscopic methods are conventionally considered suboptimal compared to chemometric techniques for resolving intricate mixtures, GbD approach, when applied to UV spectroscopy, enable univariate methods to attain comparable or superior outcomes. GbD adopts a systematic approach to optimize experimental conditions, minimizing environmental impact and maximizing analytical performance. Critical to GbD applications in UV spectroscopy is solvent selection, influencing spectral resolution and measurement sensitivity. GbD employs a combination of in-vitro and in-silico experiments to evaluate solute-solvent interactions with underlying photochemical quantum phenomena affecting the resulting spectral morphology, identifying an optimal compromise solvent with high resolution and minimal ecological impact. Consequently, it facilitates the efficient resolution of spectral overlapping and determination of complex mixtures in UV spectroscopy using univariate methods. Comparative analysis with chemometric techniques, acknowledged as potent spectral resolving methods, demonstrated that GbD-based univariate methods performed equivalently. The methodology was validated according to ICH recommendations, establishing a linear quantitation range (2–30 μg/mL) and a limit of detection (0.355–0.414 μg/mL) for the three drugs in human plasma. The greenness of the developed methodology was affirmed through the AGREE assessment protocol, confirming its environmentally conscious attributes. [Display omitted]