Experimental and computational investigation on the binding of anticancer drug gemcitabine with bovine serum albumin

Ali, Mushir; Muthukumaran, Jayaraman; Jain, Monika; Al‐Lohedan, Hamad A.; Farah, Mohammad Abul; Alsowilem, Osama Ibrahim

doi:10.1080/07391102.2021.1924270

Cited by 11 publications

(11 citation statements)

References 57 publications

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“…Computational studies, using molecular docking approach, have been shown to play an important role to decipher the molecular recognition mechanisms and previewing of binding affinity of drugs and other bioactive compounds on plasma proteins. Recent docking studies for drug-protein interactions analysis encompass, for example, oral anticoagulants [169], the anticancer drug gemcitabine [170], the antihypertensive drug telmisartan [171], among others. Regarding other bioactive compounds, some recent examples include the dihydroxy-phenyl-thiazol-hydrazinium chloride (antioxidant and antiradical activities) [172], hydrazone ligand derived Cu(II) and VO(IV) complexes (antibacterial and antifungal activities) [173], uranyl complexes of alkyl substituted isothiosemicarbazone (anticancer features) [174], 7-amino coumarin derivative (analgesic, anticancer, and anticoagulant activities) [175], among others.…”

Section: In Silico Methodsmentioning

confidence: 99%

Enantioresolution and Binding Affinity Studies on Human Serum Albumin: Recent Applications and Trends

et al. 2021

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The interaction between proteins and drugs or other bioactive compounds has been widely explored over the past years. Several methods for analysis of this phenomenon have been developed and improved. Nowadays, increasing attention is paid to innovative methods, such as high performance affinity liquid chromatography (HPALC) and affinity capillary electrophoresis (ACE), taking into account various advantages. Moreover, the development of separation methods for the analysis and resolution of chiral drugs has been an area of ongoing interest in analytical and medicinal chemistry research. In addition to bioaffinity binding studies, both HPALC and ACE al-low one to perform other type of analyses, namely, displacement studies and enantioseparation of racemic or enantiomeric mixtures. Actually, proteins used as chiral selectors in chromatographic and electrophoretic methods have unique enantioselective properties demonstrating suitability for the enantioseparation of a large variety of chiral drugs or other bioactive compounds. This review is mainly focused in chromatographic and electrophoretic methods using human serum albumin (HSA), the most abundant plasma protein, as chiral selector for binding affinity analysis and enantioresolution of drugs. For both analytical purposes, updated examples are presented to highlight recent applications and current trends.

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Section: In Silico Methodsmentioning

confidence: 99%

Enantioresolution and Binding Affinity Studies on Human Serum Albumin: Recent Applications and Trends

et al. 2021

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“…A change in the absorption spectrum of the protein can confirm the complex formation between the protein and ligand. The most significant changes occurred at λ = 279 nm, where absorption comes from the three aromatic amino acids in the protein structure (tryptophan, tyrosine, and phenylalanine) [ 21 , 22 ]. Thus, the effect of ligands on changes in their microenvironment can be observed by UV-vis spectroscopy [ 21 , 22 ].…”

Section: Resultsmentioning

confidence: 99%

“…The most significant changes occurred at λ = 279 nm, where absorption comes from the three aromatic amino acids in the protein structure (tryptophan, tyrosine, and phenylalanine) [ 21 , 22 ]. Thus, the effect of ligands on changes in their microenvironment can be observed by UV-vis spectroscopy [ 21 , 22 ]. Figure 1 a shows the absorption spectra of native BSA and in the presence of increasing 5FU concentrations (5–30 mg/mL).…”

Section: Resultsmentioning

confidence: 99%

Bovine Serum Albumin as a Platform for Designing Biologically Active Nanocarriers—Experimental and Computational Studies

Adamczyk,

Szota,

Rakowski

et al. 2023

IJMS

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Due to the specificity of their structure, protein systems are adapted to carry various ligands. The structure of many proteins potentially allows for two types of immobilization of a therapeutic agent, either on the outer surface of the protein or within the protein structure. The existence of two active sites in BSA’s structure, the so-called Sudlow I and II, was confirmed. The conducted research involved determining the effectiveness of BSA as a potential carrier of 5-fluorouracil (5FU). 5-fluorouracil is a broad-spectrum anticancer drug targeting solid tumors. The research was carried out to estimate the physicochemical properties of the system using complementary measurement techniques. The optimization of the complex formation conditions made it possible to obtain significant correlations between the form of the drug and the effective localization of the active substance in the structure of the protein molecule. The presence of two amino groups in the 5FU structure contributes to the deprotonation of the molecule at high pH values (pH > 8) and the transition to the anionic form (AN1 and AN3). To investigate the binding affinity of the tautomeric form with BSA, UV-vis absorption, fluorescence quenching, zeta potential, QCM-D, and CD spectroscopic studies were performed. The experimental research was supported by molecular dynamics (MD) simulations and molecular docking. The simulations confirm the potential location of 5FU tautomers inside the BSA structure and on its surface.

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“…It is worth mentioning that RMSF, RMSD and radius of gyration values are in good agreement with those that have been reported in recent MD-based studies addressing BSA. [65][66][67] The fluctuation in BSA residues, as given by RMSF (Fig. S14, ESI †), is similar in both systems, with differences of less than 0.2 nm.…”

Section: Molecular Dynamics Simulations Of (3s3 0 S)-axt:bsa Complexesmentioning

confidence: 99%

Efficient delivery of carotenoids to adipocytes with albumin

Mazurkiewicz,

Stanek,

Kolodziejczyk

et al. 2024

Phys. Chem. Chem. Phys.

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Experimental and computational investigation on the binding of anticancer drug gemcitabine with bovine serum albumin

Cited by 11 publications

References 57 publications

Enantioresolution and Binding Affinity Studies on Human Serum Albumin: Recent Applications and Trends

Enantioresolution and Binding Affinity Studies on Human Serum Albumin: Recent Applications and Trends

Bovine Serum Albumin as a Platform for Designing Biologically Active Nanocarriers—Experimental and Computational Studies

Efficient delivery of carotenoids to adipocytes with albumin

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