Biophysical and molecular docking approaches for the investigation of biomolecular interactions between amphotericin B and bovine serum albumin

Raza, Muslim; Ahmad, Aftab; Feng, Yue; Khan, Zahid; Jiang, Yang; Wei, Yun; Raza, Saleem; He, Wang Wen; Khan, Faheem Ullah; Yuan, Qipeng

doi:10.1016/j.jphotobiol.2017.03.014

Cited by 37 publications

(14 citation statements)

References 57 publications

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“…Therefore, the results demonstrate that the crystalline structures of the AmB and Dex are changed after the formation of hydrogels. In previous reports, AmB had a natural ability to assemble spontaneously into higher order molecular forms that result in its toxic property [ 19 ]. The immobilization of AmB on a peptide substrate will minimize its chance of self-assembly.…”

Section: Resultsmentioning

confidence: 99%

Amphotericin B-conjugated polypeptide hydrogels as a novel innovative strategy for fungal infections

Shu

Yang

et al. 2018

R. Soc. open sci.

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The present work is focused on the design and development of novel amphotericin B (AmB)-conjugated biocompatible and biodegradable polypeptide hydrogels to improve the antifungal activity. Using three kinds of promoting self-assembly groups (2-naphthalene acetic acid (Nap), naproxen (Npx) and dexamethasone (Dex)) and polypeptide sequence (Phe-Phe-Asp-Lys-Tyr, FFDKY), we successfully synthesized the Nap-FFDK(AmB)Y gels, Npx-FFDK(AmB)Y gels and Dex-FFDK(AmB)Y gels. The AmB-conjugated hydrogelators are highly soluble in different aqueous solutions. The cryo-transmission electron microscopy and scanning electron microscopy micrographs of hydrogels afford nanofibres with a width of 20–50 nm. Powder X-ray diffraction analyses demonstrate that the crystalline structures of the AmB and Dex are changed into amorphous structures after the formation of hydrogels. Circular dichroism spectra of the solution of blank carriers and the corresponding drug deliveries further help elucidate the molecular arrangement in gel phase, indicating the existence of turn features. The in vitro drug releases suggest that the AmB-conjugated hydrogels are suitable as drug-controlled release vehicles for hydrophobic drugs. The antifungal effect of AmB-conjugated hydrogels significantly exhibits the antifungal activity against Candida albicans. The results of the present study indicated that the AmB-conjugated hydrogels are suitable carriers for poorly water soluble drugs and for enhancement of therapeutic efficacy of antifungal drugs.

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Section: Resultsmentioning

confidence: 99%

Amphotericin B-conjugated polypeptide hydrogels as a novel innovative strategy for fungal infections

Shu

Yang

et al. 2018

R. Soc. open sci.

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“…The conformational changes of HSA in GS and GS‐adenine were depicted. The averaged C α RMSD of apo HSA was 2.49 Å, indicating a relatively rigid and stable feature [53] . After the binding of HAS with GS and GS‐adenine, the averaged C α RMSD changed to 2.86 and 2.06 Å.…”

Section: Resultsmentioning

confidence: 99%

Delivery Mechanism of the Pharmaceutical Complex of Genistein‐Adenine Based on Spectroscopic and Molecular Modelling at Atomic Scale

Shao

Guo²,

Zhao

et al. 2021

Chemistry & Biodiversity

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Genistein (GS) exhibits various biological activities, but its clinical application is limited because of the low bioavailability. In this study, a GS‐adenine pharmaceutical complex was prepared through solvent evaporation to improve the bioavailability of GS, and a molecular model of a two‐component supramolecular pharmacological transport mechanism was established. The structure of GS‐adenine was characterized, in addition, interaction patterns between GS and adenine were investigated using density functional theory. The results showed that the solubility of GS‐adenine was five times higher than that of GS, and the cumulative release rate of GS‐adenine was 86 %. The results of fluorescence spectroscopy and molecular dynamic simulations showed that GS‐adenine bound to the Sudlow's site I of HSA mainly through hydrophobic interactions. This study provides a useful reference for synthesizing pharmaceutical complexes to improve solubility and for exploring the mechanism of multiple pharmaceutical components in vivo.

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“…2 The binding forces between drug molecules and proteins mainly include hydrophobic interaction, van der Waals force, electrostatic force, and hydrogen bonding. 30 Ross et al found some binding rules of small molecules and biomacromolecules, mainly including: when DH < 0 and DS < 0, the hydrogen bond and van der Waals force are the main forces. When DH z 0 and DS > 0, the electrostatic force dominates the interaction.…”

Section: Resultsmentioning

confidence: 99%

Characterization of interaction between scoparone and bovine serum albumin: spectroscopic and molecular docking methods

Cao

Liú

et al. 2018

RSC Adv.

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Biophysical and molecular docking approaches for the investigation of biomolecular interactions between amphotericin B and bovine serum albumin

Cited by 37 publications

References 57 publications

Amphotericin B-conjugated polypeptide hydrogels as a novel innovative strategy for fungal infections

Amphotericin B-conjugated polypeptide hydrogels as a novel innovative strategy for fungal infections

Delivery Mechanism of the Pharmaceutical Complex of Genistein‐Adenine Based on Spectroscopic and Molecular Modelling at Atomic Scale

Characterization of interaction between scoparone and bovine serum albumin: spectroscopic and molecular docking methods

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