Comparative Interaction Studies of Quercetin with 2-Hydroxyl-propyl-β-cyclodextrin and 2,6-Methylated-β-cyclodextrin

Vakali, Vasiliki; Papadourakis, Michail; Georgiou, Nikitas; Zoupanou, Nikoletta; Diamantis, Dimitrios A.; Javornik, Uroš; Papakyriakopoulou, Paraskevi; Plavec, Janez; Valsami, Georgia; Tzakos, Andreas G.; Tzeli, Demeter; Cournia, Zoe; Mavromoustakos, Thomas

doi:10.3390/molecules27175490

Cited by 12 publications

(10 citation statements)

References 111 publications

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“…Quercetin interacts with various biomolecules, including cyclodextrin [91][92][93][94][95]. Cyclodextrins are macromolecules that are commonly employed in the food and pharmaceutical industries, serving diverse purposes within these fields [96].…”

Section: Resultsmentioning

confidence: 99%

Quercetin: A Potential Polydynamic Drug

Georgiou,

Kakava,

Routsi

et al. 2023

Molecules

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The study of natural products as potential drug leads has gained tremendous research interest. Quercetin is one of those natural products. It belongs to the family of flavonoids and, more specifically, flavonols. This review summarizes the beneficial pharmaceutical effects of quercetin, such as its anti-cancer, anti-inflammatory, and antimicrobial properties, which are some of the quercetin effects described in this review. Nevertheless, quercetin shows poor bioavailability and low solubility. For this reason, its encapsulation in macromolecules increases its bioavailability and therefore pharmaceutical efficiency. In this review, a brief description of the different forms of encapsulation of quercetin are described, and new ones are proposed. The beneficial effects of applying new pharmaceutical forms of nanotechnology are outlined.

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Section: Resultsmentioning

confidence: 99%

Quercetin: A Potential Polydynamic Drug

Georgiou,

Kakava,

Routsi

et al. 2023

Molecules

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“…In all alchemical transformations, we switch on/off both the intermolecular and intramolecular VdW and Coulombic interactions at the same time in a linear fashion. As we are using a bidirectional approach, in one direction, we mimic an unbinding process and in the other a binding process.…”

Section: Methodsmentioning

confidence: 99%

Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations

Karrenbrock,

Rizzi,

Procacci

et al. 2024

J. Phys. Chem. B

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Alchemical transformations can be used to quantitatively estimate absolute binding free energies at a reasonable computational cost. However, most of the approaches currently in use require knowledge of the correct (crystallographic) pose. In this paper, we present a combined Hamiltonian replica exchange nonequilibrium alchemical method that allows us to reliably calculate absolute binding free energies, even when starting from suboptimal initial binding poses. Performing a preliminary Hamiltonian replica exchange enhances the sampling of slow degrees of freedom of the ligand and the target, allowing the system to populate the correct binding pose when starting from an approximate docking pose. We apply the method on 6 ligands of the first bromodomain of the BRD4 bromodomain-containing protein. For each ligand, we start nonequilibrium alchemical transformations from both the crystallographic pose and the top-scoring docked pose that are often significantly different. We show that the method produces statistically equivalent binding free energies, making it a useful tool for computational drug discovery pipelines.

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“…As a result, quercetin has emerged as a prominent bioactive ingredient with promising applications in numerous functional foods and pharmaceutical products. Nonetheless, the limited water solubility of this phytochemical significantly hampers its bioavailability and absorption following oral administration [78]. To address this challenge, quercetin has been incorporated into innovative lipid-based systems to enhance its bioactivity and therapeutic profile.…”

Section: Figurementioning

confidence: 99%

Natural Compounds for Bone Remodeling: A Computational and Experimental Approach Targeting Bone Metabolism-Related Proteins

Loukas,

Papadourakis,

Panagiotopoulos

et al. 2024

IJMS

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Osteoporosis, characterized by reduced bone density and increased fracture risk, affects over 200 million people worldwide, predominantly older adults and postmenopausal women. The disruption of the balance between bone-forming osteoblasts and bone-resorbing osteoclasts underlies osteoporosis pathophysiology. Standard treatment includes lifestyle modifications, calcium and vitamin D supplementation and specific drugs that either inhibit osteoclasts or stimulate osteoblasts. However, these treatments have limitations, including side effects and compliance issues. Natural products have emerged as potential osteoporosis therapeutics, but their mechanisms of action remain poorly understood. In this study, we investigate the efficacy of natural compounds in modulating molecular targets relevant to osteoporosis, focusing on the Mitogen-Activated Protein Kinase (MAPK) pathway and the gut microbiome’s influence on bone homeostasis. Using an in silico and in vitro methodology, we have identified quercetin as a promising candidate in modulating MAPK activity, offering a potential therapeutic perspective for osteoporosis treatment.

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Comparative Interaction Studies of Quercetin with 2-Hydroxyl-propyl-β-cyclodextrin and 2,6-Methylated-β-cyclodextrin

Cited by 12 publications

References 111 publications

Quercetin: A Potential Polydynamic Drug

Quercetin: A Potential Polydynamic Drug

Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations

Natural Compounds for Bone Remodeling: A Computational and Experimental Approach Targeting Bone Metabolism-Related Proteins

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