Study of β-lactam-based drug interaction with albumin protein using optical, sensing, and docking methods

Monirinasab, Hannaneh; Zakariazadeh, Mostafa; Kohestani, Havva; Kouhestani, Morteza; Fathi, Farzaneh

doi:10.1007/s10867-021-09599-0

Cited by 9 publications

(6 citation statements)

References 46 publications

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“…Incorporation of hydrophobic drugs in a topical formulation along with favorable patient compliance is not feasible, but nanoformulation form of the same drug does that efficiently. Rationalized formulation development of nanoformulation for various drugs could solve various problems related to drug solubility, stability, and drug release associated with other topical formulations [ 11 ]. The addition of reduces the a-helix content from 68.62% to 62.76%.…”

Section: Discussionmentioning

confidence: 99%

“…The complex is visualized using the discovery studio [ 11 ]. The binding positions for each set of docking were captured and the binding amino acids were identified.…”

Section: Methodsmentioning

confidence: 99%

“…In summary, nanocarrier interactions with proteins cause structural conformational changes by exposing novel epitopes on the protein's surface [ 8 ]. As a result, research into the interaction of essential oil-based nanoemulsions with biological proteins has emerged as a major topic in biomedical research, with the goal of learning more about the structural changes that can occur [ [9] , [10] , [11] ]. In blood plasma, serum albumin is still the most abundant carrier protein.…”

Section: Introductionmentioning

confidence: 99%

“…We used commonly spectroscopic methods to derive the binding pattern of serum albumin, MEF-loaded black cumin seed (Thymoquinone) oil-based nanoemulsion complex in conjunction with possible structural conformation disturbances. Optical techniques such as UV–Visible spectroscopy, fluorescence spectrophotometry, and Fourier transform infrared spectroscopy were the most commonly used among the various techniques to study molecular interactions [ 11 , 27 , 31 ]. However, no research has been done on the antimalaria drug (MEF)-loaded black cumin seed (Thymoquinone) nanoemulsion to bind to serum albumin proteins.…”

Section: Introductionmentioning

confidence: 99%

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Effects of black cumin-based antimalarial drug loaded with nano-emulsion of bovine and human serum albumins by spectroscopic and molecular docking studies

Mohapatra

Chandrasekaran

2023

Heliyon

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Section: Discussionmentioning

confidence: 99%

“…The complex is visualized using the discovery studio [ 11 ]. The binding positions for each set of docking were captured and the binding amino acids were identified.…”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Effects of black cumin-based antimalarial drug loaded with nano-emulsion of bovine and human serum albumins by spectroscopic and molecular docking studies

Mohapatra

Chandrasekaran

2023

Heliyon

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“…Docking revealed that HLA-A and HLA-B complexes had relatively lower binding scores compared to the TLR-4 complex, implying stronger binding affinities between the vaccine construct and HLA receptors (Supplementary Table S3). The PRODIGY server [68] was used to map thermodynamic changes in these complexes, where ∆G (kcal mol −1 ) represents the change in free energy associated with the formation of the protein-protein complex, while K d (M) provided the equilibrium dissociation constant at 25 • C. ∆G is studied to measure the stability of the complex, while K d is studied to measure the binding affinity, with more negative values suggesting a stronger interaction [135,136]. ∆G and K d are better predictors of binding than docking score [137] and were, therefore, employed for validation.…”

Section: Vaccine Interactionmentioning

confidence: 99%

Mining Autoimmune-Disorder-Linked Molecular-Mimicry Candidates in Clostridioides difficile and Prospects of Mimic-Based Vaccine Design: An In Silico Approach

Alshamrani,

Mashraqi,

Alzamami

et al. 2023

Microorganisms

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Molecular mimicry, a phenomenon in which microbial or environmental antigens resemble host antigens, has been proposed as a potential trigger for autoimmune responses. In this study, we employed a bioinformatics approach to investigate the role of molecular mimicry in Clostridioides difficile-caused infections and the induction of autoimmune disorders due to this phenomenon. Comparing proteomes of host and pathogen, we identified 23 proteins that exhibited significant sequence homology and were linked to autoimmune disorders. The disorders included rheumatoid arthritis, psoriasis, Alzheimer’s disease, etc., while infections included viral and bacterial infections like HIV, HCV, and tuberculosis. The structure of the homologous proteins was superposed, and RMSD was calculated to find the maximum deviation, while accounting for rigid and flexible regions. Two sequence mimics (antigenic, non-allergenic, and immunogenic) of ≥10 amino acids from these proteins were used to design a vaccine construct to explore the possibility of eliciting an immune response. Docking analysis of the top vaccine construct C2 showed favorable interactions with HLA and TLR-4 receptor, indicating potential efficacy. The B-cell and T-helper cell activity was also simulated, showing promising results for effective immunization against C. difficile infections. This study highlights the potential of C. difficile to trigger autoimmunity through molecular mimicry and vaccine design based on sequence mimics that trigger a defensive response.

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Astaxanthin Binding Affinity to DNA: Studied By Fluorescence, Surface Plasmon Resonance and Molecular Docking Methods

et al. 2023

Self Cite

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Astaxanthin (Ax), as a novel food supplement, a pink-red pigment, belongs to the carotenoid family. The study of DNA interactions with various drugs is very important for estimating the mechanism of interaction and developing new drugs. The purpose of this study is to investigate the binding a nity of Ax to double strand (ds) DNA evaluated by using a uorescence spectroscopy, surface plasmon resonance (SPR) and docking approaches. The uorescence results shown that Ax can quench the intensity amount of DNA uorescence via a static quenching way. In the SPR method, DNA molecules were attached on a gold sensor surface. Using different amounts of ds DNA, the kinetic values K D , K A , and K a were calculated. The obtained nding con rm that the binding of Ax to DNA has an exothermic and spontaneous mechanism. Also, thermodynamic studies were carried out using uorescence analysis at four different temperatures, and the resulted negative data for ΔH and ΔS displayed that the main binding strength in the interaction of Ax to DNA was hydrogen bonding. Molecular docking results con rmed that the side chains of Ax interact speci cally with base pairs and the DNA backbone. HighlightsThe binding strength of astaxanthin (Ax) to double strands (ds) DNA was investigated.The uorescence results shown that Ax can quench the DNA.The obtained negative values for ΔH and ΔS indicated that the binding of Ax to DNA was spontaneous process.Major binding force involved in intercalation of AX to DNA was hydrogen bonding.Molecular docking results con rmed that the side chains of Ax interact with DNA.

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Study of β-lactam-based drug interaction with albumin protein using optical, sensing, and docking methods

Cited by 9 publications

References 46 publications

Effects of black cumin-based antimalarial drug loaded with nano-emulsion of bovine and human serum albumins by spectroscopic and molecular docking studies

Effects of black cumin-based antimalarial drug loaded with nano-emulsion of bovine and human serum albumins by spectroscopic and molecular docking studies

Mining Autoimmune-Disorder-Linked Molecular-Mimicry Candidates in Clostridioides difficile and Prospects of Mimic-Based Vaccine Design: An In Silico Approach

Astaxanthin Binding Affinity to DNA: Studied By Fluorescence, Surface Plasmon Resonance and Molecular Docking Methods

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