Work

Application of molecular docking in a hydrophilic interaction liquid chromatography for the simultaneous determination of cephalosporin antibiotics with greenness evaluation

Year: 2026

Type: article

Abstract: This article introduces and validates hydrophilic interaction liquid chromatographic methods that are highly sensitive for the simultaneous analysis of three cephalosporins: cefdinir, cefpiramide, and ceftazidime. Two Lab-made stationary phases (ZIC-SB2 and ZIC-SB4) were used in the study using isocratic elution. Acetonitrile was used as the mobile phase with a sodium acetate buffer (40 mM) at pH 5.5. The identification of some of the medications was obtained at 254 nm. The study was carried out to investigate the key parameters affecting the retention and selectivity of cephalosporin antibiotics, to gain a better insight into the retention mechanism on HILIC stationary phases. The volume fraction of acetonitrile and the concentration of acetate buffer at a specific pH both play important roles in the retention of target cephalosporins. This is due to the polarity, ionization, and molecular structure of cephalosporins. The techniques are proven and have been applied to pharmaceutical products, demonstrating their appropriateness for tracking the therapeutic levels of these drugs. The developed methods showed excellent linearity (r 2 = 0.9994–0.9999), recoveries ranging from 97.0 to 101.66%, and precision with RSD values below 1.0%. The greenness of the proposed method was measured in three ways, all of which indicated an adequate level. Greenness evaluation yielded an AGREE score of 0.52 and a BAGI score of 67.5. Molecular docking analysis revealed more favourable docking results and a wider range of interaction patterns, demonstrating that all compounds had greater binding affinity for ZIC-SB4 than for ZIC-SB2, with score range from-105 to-134 for ZIC-SB4 compared with score from−103 to-123 for ZIC-SB2. While interactions with ZIC-SB2 were mostly hydrophobic and pi-alkyl, better stability with ZIC-SB4 was mostly associated with advantageous electrostatic, H-bond, and pi-pi stacked interactions.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2026.103880

Authors: Raad Radi Karabat, Ashraf Saad Rasheed, Bashaer Abass Al-phalahy, Mustafa J. Mohammed, Ameen Waleed Qassim

Institutions: Middle Technical University, University of Baghdad, Nahrain University, Iraqi University

Language: English

Topic: Analytical Methods in Pharmaceuticals

Subfield: Analytical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,870

Funder: University of Baghdad