Probing the combination of erlotinib hydrochloride, an anticancer drug, and human serum albumin: Spectroscopic, molecular docking, and molecular dynamic analyses

Shahraki, Somaye; Razmara, Zohreh; Delarami, Hojat Samareh; Poorsargol, Mahdiye

doi:10.1002/bio.4506

Cited by 10 publications

(1 citation statement)

References 42 publications

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“…The cumulative release percentages vary due to intricate interactions among CBD, the lipid carrier, and HSA, impacting the drug release mechanism [58]. HSA, a prominent plasma protein, is known for its capacity to bind and transport various substances, including drugs [59]. CBD binds to HSA, forming the CBD-HSA complex, which affects the solubility and diffusion of CBD [60,61].…”

Section: In Vitro Release Studymentioning

confidence: 99%

Cannabidiol-Loaded Solid Lipid Nanoparticles Ameliorate the Inhibition of Proinflammatory Cytokines and Free Radicals in an In Vitro Inflammation-Induced Cell Model

Alcantara,

Malabanan,

Nalinratana

et al. 2024

IJMS

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Cannabidiol (CBD) is a non-psychoactive compound derived from Cannabis sativa. It has demonstrated promising effects in combating inflammation and holds potential as a treatment for the progression of chronic inflammation. However, the clinical application of CBD is limited due to its poor solubility and bioavailability. This study introduces an effective method for preparing CBD-loaded solid lipid nanoparticles (CBD-SLNs) using a combination of low-energy hot homogenization and ultrasonication. We enhanced this process by employing statistical optimization with response surface methodology (RSM). The optimized CBD-SLN formulation utilizes glyceryl monostearate as the primary lipid component of the nanocarrier. The CBD-SLN formulation is screened as a potential tool for managing chronic inflammation. Stable, uniformly dispersed spherical nanoparticles with a size of 123 nm, a surface charge of –32.1 mV, an encapsulation efficiency of 95.16%, and a drug loading of 2.36% were obtained. The CBD-SLNs exhibited sustained release properties, ensuring prolonged and controlled CBD delivery, which could potentially amplify its therapeutic effects. Additionally, we observed that CBD-SLNs significantly reduced both reactive oxygen and nitrogen species and proinflammatory cytokines in chondrocyte and macrophage cell lines, with these inhibitory effects being more pronounced than those of free CBD. In conclusion, CBD-SLNs demonstrated superiority over free CBD, highlighting its potential as an effective delivery system for CBD.

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Section: In Vitro Release Studymentioning

confidence: 99%

Cannabidiol-Loaded Solid Lipid Nanoparticles Ameliorate the Inhibition of Proinflammatory Cytokines and Free Radicals in an In Vitro Inflammation-Induced Cell Model

Alcantara,

Malabanan,

Nalinratana

et al. 2024

IJMS

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Diacetyl Monoxime‐Based N∩N Donor Schiff Base and Its Zn(II) Complexes. In Vitro and In Silico Analysis

Shahriari,

Shahraki,

Dehghanian

2024

Applied Organom Chemis

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Schiff bases are introduced as versatile pharmacophores for the design and development of various bioactive compounds. Oxime‐based Schiff base ligands form an important and flexible class of ligands that have attracted attention due to their wide applications in various fields. Here, novel 3‐(2‐hydroxyphenyl‐imino)butan‐2‐one oxime, (HPIO) Schiff base and Zn(II) complexes derived from it, [Zn(bpy)(HPIO)](NO3)2, C1, (bpy = 2,2′‐bipyridine) and [Zn(HPIO)2]Cl2, C2, were synthesized and characterized. Theoretical studies showed that both complexes are reactive and have high pharmacological affinity. Experimental investigations were done to compare some biological properties of the complexes. Antioxidant studies using ·DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) assay presented the following trend: C1 > C2 > HPIO. Considering the importance of the antioxidant enzyme catalase in removing reactive oxygen species (ROS), the binding process of C1/C2 with catalase was evaluated. Kinetic studies showed that C1/C2 can inhibit the catalytic performance of catalase by mixed‐type inhibition mechanism. The C1 and C2 quenched the catalase fluorescence emission with static quenching mechanism. The binding affinity to catalase was higher for C1 than C2 (Kb = 1.51 and 0.89 × 105 M−1 for C1 and C2, respectively at 305 K). In C1/C2 interaction with catalase, which was an exothermic and spontaneous process, hydrogen bonds, van der Waals forces, and hydrophobic interactions played a decisive role and strongly confirmed by molecular docking data. Tracking the structural changes of catalase showed that enzyme undergoes structural changes in the presence of both complexes.

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Studies of the Novel Bioactive Acridine‐1,3‐thiazolidin‐4‐one Derivatives With Human Serum Albumin Using Fluorescence Spectroscopy and Molecular Modelling

Konkoľová,

Miháliková,

Nowak

et al. 2024

Luminescence

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In this study, we employ spectroscopic, thermodynamic and molecular docking approaches to identify the mechanism by which thiazolidinone derivatives 4a–4d bind with human serum albumin. It has been suggested that the affinity of the interaction of derivatives 4a–4d with HSA is within the optimal range necessary for the transportation and distribution of compounds within the organism. The binding constant values for the derivative/HSA complexes were found to be 0.03–5.87 × 105 M−1. Both ΔH0 and ΔS0 values were negative, which indicates that binding occurs mainly through van der Waals forces and hydrogen bonding. The negative values calculated for ΔG0 indicate that the binding of derivatives 4a–4d with HSA is a spontaneous process. Our study also reveals that derivatives 4a–4d bind to the subdomain IB (Site III) of HSA and that this binding alters the conformation and thermodynamic stability of HSA. Molecular docking simulations suggest that the main binding forces are van der Waals interactions, hydrophobic interactions and hydrogen bonds. The studied compounds showed weak DPPH‐scavenging activity at all of the tested concentrations. The results suggest that compound 4b with a phenyl substituent at the nitrogen atom of the 1,3‐thiazolidin‐4‐one moiety can be considered the most potent antioxidant in the series.

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Probing the combination of erlotinib hydrochloride, an anticancer drug, and human serum albumin: Spectroscopic, molecular docking, and molecular dynamic analyses

Cited by 10 publications

References 42 publications

Cannabidiol-Loaded Solid Lipid Nanoparticles Ameliorate the Inhibition of Proinflammatory Cytokines and Free Radicals in an In Vitro Inflammation-Induced Cell Model

Cannabidiol-Loaded Solid Lipid Nanoparticles Ameliorate the Inhibition of Proinflammatory Cytokines and Free Radicals in an In Vitro Inflammation-Induced Cell Model

Diacetyl Monoxime‐Based N∩N Donor Schiff Base and Its Zn(II) Complexes. In Vitro and In Silico Analysis

Studies of the Novel Bioactive Acridine‐1,3‐thiazolidin‐4‐one Derivatives With Human Serum Albumin Using Fluorescence Spectroscopy and Molecular Modelling

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