Structure assignment, conformational properties and discovery of potential targets of the Ugi cinnamic adduct NGI25

Georgiou, Nikitas; Gouleni, Niki; Chontzopoulou, Eleni; Skoufas, G.; Gkionis, Anastasios; Tzeli, Demeter; Vassiliou, Stamatia; Mavromoustakos, Thomas

doi:10.1080/07391102.2021.2017356

Cited by 4 publications

(2 citation statements)

References 43 publications

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“…The rapid increase in computer capabilities and storage in conjunction with the theory and algorithm development, increase the size of the molecular systems which can be calculated via multiscaling approaches. The most populous ones need the use of highperformance computer facilities employing QM/MM and QM/MM/MD approaches, which have been developed not only for biomolecular systems but also for modeling a variety of complex systems, i.e., inorganic/organometallic, liquids, solid-state, etc., see for instance [179][180][181][182][183][184][185][186][187][188][189][190][191].…”

Section: Future Directionsmentioning

confidence: 99%

Review on the QM/MM Methodologies and Their Application to Metalloproteins

2022

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The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was introduced in 1976, while the extensive acceptance of this methodology started in the 1990s. The combination of QM/MM approach with molecular dynamics (MD) simulation, otherwise known as the QM/MM/MD approach, is a powerful and promising tool for the investigation of chemical reactions’ mechanism of complex molecular systems, drug delivery, properties of molecular devices, organic electronics, etc. In the present review, the main methodologies in the multiscaling approaches, i.e., density functional theory (DFT), semiempirical methodologies (SE), MD simulations, MM, and their new advances are discussed in short. Then, a review on calculations and reactions on metalloproteins is presented, where particular attention is given to nitrogenase that catalyzes the conversion of atmospheric nitrogen molecules N₂ into NH₃ through the process known as nitrogen fixation and the FeMo-cofactor.

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Section: Future Directionsmentioning

confidence: 99%

Review on the QM/MM Methodologies and Their Application to Metalloproteins

2022

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“…This procedure is very important for computational drug design. Some potential biological compounds fail to reach clinical trials due to their unfavorable (ADME) parameters [13][14][15][16][17].…”

Section: Introductionmentioning

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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Potent Lipophilic Melatoninergic x-fluoro-y-methoxy Substituted Phenylalkylamides: Molecular Dynamics Calculations and in vitro Modified Release in Aqueous Media from Tablet Formulations

Vlachou,

Siamidi,

Anagnostopoulou

et al. 2023

CPD

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Introduction: We report herein on the design and development of matrix tablets containing potent synthetic melatonin (MLT) receptor analogues, the x-fluoro-y-methoxy substitiuted phenylalkylamides (compounds I-IV), the preparation and melatoninergic potency of which was recently communicated. Methods: The presence of the fluorine atom in compounds I-IV, besides not affecting their binding affinity, compared to the pineal hormone melatonin, it also slows down their metabolism, which is a major drawback of MLT. However, as fluorine increases the lipophilicity, solid pharmaceutical formulations of I-IV, involving the appropriate biopolymers for their modified release in aqueous media, were developed in the context of the present work. Results: The release profile of analogues I-IV was found to be similar to that of MLT and also of the commercially available drug, Circadin®. Some of these systems are suitable for dealing with sleep onset problems, whilst others for dealing with combined sleep onset/sleep maintenance problems. Conclusion: Apart from the nature and relevant content of the formulants used, this bimodal release profile of the new analogues depends, to a large extent, on the diverse structural arrangement of their side chains in space, as nicely demonstrated by the molecular dynamics calculations, conducted in the context of this study.

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Structure assignment, conformational properties and discovery of potential targets of the Ugi cinnamic adduct NGI25

Cited by 4 publications

References 43 publications

Review on the QM/MM Methodologies and Their Application to Metalloproteins

Review on the QM/MM Methodologies and Their Application to Metalloproteins

Quercetin: A Potential Polydynamic Drug

Potent Lipophilic Melatoninergic x-fluoro-y-methoxy Substituted Phenylalkylamides: Molecular Dynamics Calculations and in vitro Modified Release in Aqueous Media from Tablet Formulations

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