Application of molecular docking approach in a novel eco-friendly impurity profiling HPLC-UV method for the simultaneous estimation of ternary hypoglycemic pharmaceutical mixture

Fawzy, Michael Gamal; Hafez, Hani M.; Hаssаn, Wаfаа S.; Mostafa, Alaa Ahmed; Sayed, Rania A.

doi:10.1016/j.microc.2022.107856

Cited by 9 publications

(4 citation statements)

References 22 publications

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“…Both metrics use red-yellow-green color codes for evaluating the ecological impacts of different methodologies. Their methodologies are well established now and applied widely [46][47][48][49]. The proposed methods were assessed on the GAPI and AGREE metrics (Figure 7).…”

Section: Greenness Assessment Of Analytical Methodsmentioning

confidence: 99%

Green Chemometric Determination of Cefotaxime Sodium in the Presence of Its Degradation Impurities Using Different Multivariate Data Processing Tools; GAPI and AGREE Greenness Evaluation

et al. 2023

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Four eco-friendly, cost-effective, and fast stability-indicating UV-VIS spectrophotometric methods were validated for cefotaxime sodium (CFX) determination either in the presence of its acidic or alkaline degradation products. The applied methods used multivariate chemometry, namely, classical least square (CLS), principal component regression (PCR), partial least square (PLS), and genetic algorithm-partial least square (GA-PLS), to resolve the analytes’ spectral overlap. The spectral zone for the studied mixtures was within the range from 220 to 320 nm at a 1 nm interval. The selected region showed severe overlap in the UV spectra of cefotaxime sodium and its acidic or alkaline degradation products. Seventeen mixtures were used for the models’ construction, and eight were used as an external validation set. For the PLS and GA-PLS models, a number of latent factors were determined as a pre-step before the modelsʹ construction and found to be three for the (CFX/acidic degradants) mixture and two for the (CFX/alkaline degradants) mixture. For GA-PLS, spectral points were minimized to around 45% of the PLS models. The root mean square errors of prediction were found to be (0.19, 0.29, 0.47, and 0.20) for the (CFX/acidic degradants) mixture and (0.21, 0.21, 0.21, and 0.22) for the (CFX/alkaline degradants) mixture for CLS, PCR, PLS, and GA-PLS, respectively, indicating the excellent accuracy and precision of the developed models. The linear concentration range was studied within 12–20 μg mL–1 for CFX in both mixtures. The validity of the developed models was also judged using other different calculated tools such as root mean square error of cross validation, percentage recoveries, standard deviations, and correlation coefficients, which indicated excellent results. The developed methods were also applied to the determination of cefotaxime sodium in marketed vials, with satisfactory results. The results were statistically compared to the reported method, revealing no significant differences. Furthermore, the greenness profiles of the proposed methods were assessed using the GAPI and AGREE metrics.

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Section: Greenness Assessment Of Analytical Methodsmentioning

confidence: 99%

Green Chemometric Determination of Cefotaxime Sodium in the Presence of Its Degradation Impurities Using Different Multivariate Data Processing Tools; GAPI and AGREE Greenness Evaluation

et al. 2023

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“…The essential need for sensitive detection and quantitation of MEL in MET raw material and formulations or in any medicine or dietary substance is not only for quality control and stability testing purposes but also to confirm their safety of use. As MEL may cause kidney damage and bladder carcinoma [11,12]. Thus, several kinds of research were reported to study the toxicity and safety profile of MEL [12].…”

Section: Introductionmentioning

confidence: 99%

“…As MEL may cause kidney damage and bladder carcinoma [11,12]. Thus, several kinds of research were reported to study the toxicity and safety profile of MEL [12].…”

Section: Introductionmentioning

confidence: 99%

“…A previously published research by one of the authors examines the harmful effects of MEL on human serum albumin (HSA) by applying a molecular docking approach [12]. Docking trials were carried out to explore the binding mechanism and highlight the interactions between the affinity profile and structural characteristics of both co‐crystalized arachidonic acid and tested MEL at the largest pocket of HSA's protein crystal structure [12].…”

Section: Introductionmentioning

confidence: 99%

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Valuation of environmental influence of recently invented high‐performance liquid chromatographic method for hypoglycemic mixtures of gliflozins and metformin in the presence of melamine impurities: Application of molecular modeling simulation approach

Fawzy

Said

2023

J of Separation Science

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Molecular modeling is the science of representing molecular structures numerically and simulating their behavior with the equations of quantum and classical physics. Coupling molecular modeling and simulation with chromatographic resolution for pharmaceutical products constitutes a new technique in pharmaceutical analysis. An innovative high-performance liquid chromatographic (HPLC) methodology was developed for the quantification of metformin hydrochloride (MET), empagliflozin (EMP), and canagliflozin (CAN) in bulk, laboratory-developed combinations, pharmaceutical tablets, and in the presence of melamine. Chromatographic separation was accomplished using a Symmetry column with 0.03 M potassium dihydrogen phosphate buffer and 0.02 M heptane sulphonic acid: acetonitrile as the mobile phase. Molecular modeling using molecular operating environment software was applied to properly select the stationary phase suitable for the developed HPLC method. Additionally, molecular modeling estimates and validates binding between the studied analytes and the stationary phase to clarify and explain the chromatographic separation and elution order. In accordance with the International Conference of Harmonization recommendations, the method was validated in terms of linearity, accuracy, precision, and selectivity. The linearity ranges (μg/ml) were 200-1500 (MET), 2-15 (EMP), and 20-150 (CAN) and the limit of detection values were in the ranges of 0.17-54.58 μg/ml. Analysis of pharmaceutical tablets using the suggested approach yielded satisfactory outcomes. As a result, it might be used in quality control laboratories to analyze the aforementioned medications.

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A comparative analysis of univariate versus multivariate eco-friendly spectrophotometric manipulations for resolving severely overlapped spectra of vonoprazan and amoxicillin new combination

Kammoun,

Hafez,

Kamel

et al. 2024

Analytical Biochemistry

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Application of molecular docking approach in a novel eco-friendly impurity profiling HPLC-UV method for the simultaneous estimation of ternary hypoglycemic pharmaceutical mixture

Cited by 9 publications

References 22 publications

Green Chemometric Determination of Cefotaxime Sodium in the Presence of Its Degradation Impurities Using Different Multivariate Data Processing Tools; GAPI and AGREE Greenness Evaluation

Green Chemometric Determination of Cefotaxime Sodium in the Presence of Its Degradation Impurities Using Different Multivariate Data Processing Tools; GAPI and AGREE Greenness Evaluation

Valuation of environmental influence of recently invented high‐performance liquid chromatographic method for hypoglycemic mixtures of gliflozins and metformin in the presence of melamine impurities: Application of molecular modeling simulation approach

A comparative analysis of univariate versus multivariate eco-friendly spectrophotometric manipulations for resolving severely overlapped spectra of vonoprazan and amoxicillin new combination

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