ArticleScientific reports2026
Bio-inspired chemometric methods for simultaneous UV spectrophotometric determination of molnupiravir, nirmatrelvir, and favipiravir in pharmaceutical formulations and environmental samples.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A sustainable UV-spectrophotometric method coupled with bio-inspired chemometric algorithms was developed for simultaneous quantification of three COVID-19 antivirals — molnupiravir, nirmatrelvir, and favipiravir — addressing severe spectral overlap challenges. Genetic algorithm-partial least squares (GA-PLS) and firefly algorithm-partial least squares (FFA-PLS) were comparatively evaluated for wavelength selection optimization using a calibration set of 25 mixtures spanning 4–12 µg/mL for favipiravir and molnupiravir, and 8–24 µg/mL for nirmatrelvir, with FFA-PLS demonstrating advantages in model simplicity and predictive accuracy (R² > 0.996, RMSEP < 3.0). An independent 20-mixture validation set was constructed using central composite design to evaluate model predictive capability. Subsequently, ICH Q2(R2) validation confirmed method reliability with acceptable accuracy (recoveries 96.74–102.85%), precision (RSD < 2.1%), and selectivity against pharmaceutical excipients and environmental interferents. Furthermore, the validated method was successfully applied to commercial pharmaceutical formulations with statistical equivalence to a reported HPLC method (p > 0.05), and to spiked tap water samples with recoveries of 95.33–104.45%. Comprehensive sustainability assessment using four complementary metrics (MoGAPI: 72/100, CaFRI: 85/100, BAGI: 77.5/100, RGB12: 86.5/100) confirmed the method as environmentally friendly and practically implementable, offering a cost-effective alternative to chromatographic techniques for pharmaceutical quality control and environmental monitoring.
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