Molecular interactions of ceftazidime with bovine serum albumin: Spectroscopic, molecular docking, and DFT analyses

Ali, Mushir; Muthukumaran, Jayaraman; Al‐Lohedan, Hamad A.

doi:10.1016/j.molliq.2020.113490

Cited by 48 publications

(19 citation statements)

References 42 publications

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“…To evaluate the stability of molecules, the previously described density functional theory method was used ( Ali et al, 2020 ). The frontier molecular orbitals were used to estimate the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of CH, HCH, and ACH.…”

Section: Methodsmentioning

confidence: 99%

“…By using HOMO and LUMO associated energies, chemical potential (μ) and chemical hardness (η) were calculated using the equations: ( Ali et al, 2020 );…”

Section: Methodsmentioning

confidence: 99%

“…All the molecules were optimized over minimum energy levels using the B3LYP level of theory with acetone as a solvent by Gaussian 09 program suite. The higher energy gap between HOMO and LUMO indicates the higher stability of the molecule, while the η value shows the reactivity order of the molecule, in which the molecules have the larger η value shows less reactivity nature of the molecule compared to a small η value ( Parr et al, 1999 ; Ali et al, 2020 ).…”

Section: Methodsmentioning

confidence: 99%

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Deciphering the Relationship Between Cycloheximides Structures and Their Different Biological Activities

et al. 2021

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Streptomyces species are the most important sources of antibacterial, antifungal, and phytotoxic metabolites. In this study, cycloheximide (CH) and acetoxycycloheximide (ACH) were isolated from the fermentation broth of Streptomyces sp. JCK-6092. The antifungal and phytotoxic activities of the two compounds (CH and ACH) and a cycloheximide derivative, hydroxycycloheximide (HCH), were compared. CH exhibited the strongest antagonistic activity against all the true fungi tested, followed by ACH and HCH. However, both CH and ACH displayed similar mycelial growth inhibitory activities against several phytopathogenic oomycetes, and both were more active than that of HCH. Disparate to antifungal ability, ACH showed the strongest phytotoxic activity against weeds and crops, followed by HCH and CH. ACH caused chlorophyll content loss, leaf electrolytic leakage, and lipid peroxidation in a dose-dependent manner. Its phytotoxicity was stronger than that of glufosinate-ammonium but weaker than that of paraquat in the in vitro experiments. CH and its derivatives are well-known protein synthesis inhibitors; however, the precise differences between their mechanism of action remain undiscovered. A computational study revealed effects of CHs on the protein synthesis of Pythium ultimum (oomycetes), Magnaporthe oryzae (true fungus), and Capsicum annum (plant) and deciphered the differences in their biological activities on different targets. The binding energies and conformation stabilities of each chemical molecule correlated with their biological activities. Thus, molecular docking study supported the experimental results. This is the first comparative study to suggest the ribosomal protein alteration mechanisms of CHs in plants and fungi and to thus show how the protein inhibitory activities of the different derivatives are altered using molecular docking. The correlation of structures features of CHs in respect to bond formation with desired protein was revealed by density functional theory. Overall collective results suggested that CHs can be used as lead molecules in the development of more potent fungicides and herbicides molecules.

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Section: Methodsmentioning

confidence: 99%

“…By using HOMO and LUMO associated energies, chemical potential (μ) and chemical hardness (η) were calculated using the equations: ( Ali et al, 2020 );…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Deciphering the Relationship Between Cycloheximides Structures and Their Different Biological Activities

et al. 2021

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“…A 1 and A 2 are the DR absorbances at the excitation and emission wavelength, respectively. The Stern-Volmer equation (Ali et al, 2020):…”

Section: Fluorescence Quenching Measuresmentioning

confidence: 99%

Probing the toxic interactions between the reactive dye Drimaren Red and Human Serum Albumin

Menezes

Assis

Neto

et al. 2021

Preprint

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Azo dyes like Drimaren Red CL-5B (DR, CI Reactive Red 241) represent a class of compounds extensively used in the textile industry and are extremely dangerous to the environment and human health. Therefore, understanding the binding characteristics between such substances and biological macromolecules is essential from a toxic-kinetic perspective. The molecular interaction between DR and Human Serum Albumin (HSA) was investigated through spectroscopic techniques and molecular docking approaches. The results indicate that DR quenches HSA fluorescence following a static mechanism (corroborated by UV-Vis studies) with a moderate interaction (Ka~105 M-1), guided by electrostatic interactions (DS> 0 and DH< 0). DR is 5.52 nm distant from fluorophore residue Trp-214 (according to FRET investigations), and the interaction is mainly related to Tyr residues (as revealed by synchronous fluorescence). The Ellman assay identified a decrease in the content of HSA free thiol. The results of the RLS demonstrate that there are HSA alterations, suggesting damage to the confirmation of the protein. Molecular docking suggests the binding site of DR was located in subdomain IIB HSA, corroborating the experimental properties. Finally, the results suggest a high potential for DR toxicity triggered by contact with key proteins, which affects the biomolecule functionalities.

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“…As of now, a limited number of literatures about the morphology, composition and structure of SDOM were published and the studies about interaction of SDOM and CPs contaminants were almost blank. Aiming to investigate the interaction between SDOM and CPs, ceftazidime (CAZ), the third generation cephalosporin family, which can resistant to hydrolysis by most β-lactamases has been extensively detected from environmental level about 200 ng/L to 10 mg/L in groundwater, secondary effluent and surface water (Ali et al, 2020;Mirzaei et al, 2018;Haller et al, 2018;Yu et al, 2016), was chosen as an agency of CPs in the study. DOM was extracted from aqueous sediment which was collected in Yellow River.…”

Section: Introductionmentioning

confidence: 99%

The binding characteristics of sediment-derived dissolved organic matter with ceftazidime: a microstructural and spectroscopic correlation study

Cai

Zhang

et al. 2022

Environ Sci Pollut Res

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This research focused on the characterization of sediment-derived DOM (SDOM) extracted from sediment of Yellow River and the binding behaviors of ceftazidime (CAZ) with the presence of SDOM. The morphology, surface composition and structure of SDOM and the complexation between SDOM and CAZ in terms of component features, binding capacity and sequence were studied by multiple approaches. Resultsshowed that SDOM was in situ autochthonous-dominated with a low weight-average molecular weight and aromaticity. The multiple morphological characteristics, high surface oxygen contents (53.49%) and more aliphatic of SDOM were further confirmed.Studies on SDOM-CAZ interaction suggested that the functional groups and chemical compositions of SDOM were susceptible to CAZ. In more detail, the aromatic protons and aliphatic protons of CAZ impacted significantly and the binding between CAZ and SDOM might relate to noncovalent. The protein-like fractions were considered to primary participant and the aromatics and amides as mainly active sites interaction with CAZ. These findings have significant implications on the environmental fate of cephalosporin antibiotics and that of sediment-derived DOM.

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Molecular interactions of ceftazidime with bovine serum albumin: Spectroscopic, molecular docking, and DFT analyses

Cited by 48 publications

References 42 publications

Deciphering the Relationship Between Cycloheximides Structures and Their Different Biological Activities

Deciphering the Relationship Between Cycloheximides Structures and Their Different Biological Activities

Probing the toxic interactions between the reactive dye Drimaren Red and Human Serum Albumin

The binding characteristics of sediment-derived dissolved organic matter with ceftazidime: a microstructural and spectroscopic correlation study

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