International Journal of Molecular Sciences

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Dr. Andrei Lobiuc

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Department of Medicine and Biological Sciences, Universitatea Stefan cel Mare din Suceava, 720229 Suceava, Romania
Interests: metabolic pathways; antimicrobial; phenolics; photosystems

Special Issue Information

Dear Colleagues,

Healthcare systems worldwide are facing burdens associated with non-optimal lifestyle, pollution, microbial antibiotic resistance, etc. Since many diseases are, in essence, alterations of normal metabolic pathways or gene expression processes, a multitude of challenges, but also opportunities arise for diagnosing, preventing, and treating such diseases. Phenolic compounds, with their broad chemical diversity, represent a significant pool of bioactive molecules, interacting with numerous human but also with pathogen druggable targets. The aim of this Special Issue is to update current knowledge on phenolic compounds relevance for human diseases, and original research and review papers are welcome in the fields of:

Novel compounds identification, synthesis and/or functionalisation;
Purification and structural characterisation, coupled with qualitative or quantitative biological activity assessment;
Phenolic compounds—microbiota interactions;
Dietary intake or supplementation in relation to health or specific diseases;
Elucidation of interactions with molecular targets relevant for human health;
Pharmacodynamics and pharmacokinetics of phenolic compounds, including statistical models;
Development or improvement of assays or protocols related to biological activities of compounds;
Summarization of knowledge on specific topics pertaining to phenolic compounds.

Dr. Andrei Lobiuc
Guest Editor

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Keywords

novel sources
synthesis
biological activity
molecular interactions
pharmacodynamics
pharmacokinetics
assay development
microbiota
sources and intake

Published Papers (2 papers)

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Research

24 pages, 8872 KiB

Open AccessArticle

Anti-Proliferative Potential of Cynaroside and Orientin—In Silico (DYRK2) and In Vitro (U87 and Caco-2) Studies

by Lucia Camelia Pirvu, Lucia Pintilie, Adrian Albulescu, Amalia Stefaniu and Georgeta Neagu

Int. J. Mol. Sci. 2023, 24(23), 16555; https://doi.org/10.3390/ijms242316555 - 21 Nov 2023

Cited by 1 | Viewed by 1287

Abstract

Luteolin derivates are plant compounds with multiple benefits for human health. Stability to heat and acid hydrolysis and high resistance to (auto)oxidation are other arguments for the laden interest in luteolin derivates today. The present study was designed to compare the in silico and in vitro anti-proliferative potential of two luteolin derivates, luteolin-7-O-glucoside/cynaroside (7-Lut) and luteolin-8-C-glucoside/orientin (8-Lut). In silico investigations were carried out on the molecular target, namely, the human dual specificity tyrosine phosphorylation-regulated kinase 2 (DYRK2) in association with its natural ligand, curcumin (PDB ID: 5ZTN), by CLC Drug Discovery Workbench v. 1.5.1. software and Molegro Virtual Docker (MVD) v. MVD 2019.7.0. software. In vitro studies were performed on two human tumor cell lines, glioblastoma (U87) and colon carcinoma (Caco-2), respectively. Altogether, docking studies have revealed 7-Lut and 8-Lut as effective inhibitors of DYRK2, even stronger than the native ligand curcumin; in vitro studies indicated the ability of both luteolin glucosides to inhibit the viability of both human tumor cell lines, up to 85% at 50 and 100 µg/mL, respectively; the most augmented cytotoxic and anti-proliferative effects were obtained for U87 exposed to 7-Lut (IC₅₀ = 26.34 µg/mL). The results support further studies on cynaroside and orientin to create drug formulas targeting glioblastoma and colon carcinoma in humans. Full article

(This article belongs to the Special Issue Phenolic Compounds in Human Diseases)

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32 pages, 10205 KiB

Open AccessArticle

Discovery of New Hydrazone-Thiazole Polyphenolic Antioxidants through Computer-Aided Design and In Vitro Experimental Validation

by Gabriel Marc, Anca Stana, Mihaela Tertiş, Cecilia Cristea, Alexandra Ciorîţă, Ștefan-Mihai Drăgan, Vlad-Alexandru Toma, Raluca Borlan, Monica Focșan, Adrian Pîrnău, Laurian Vlase, Smaranda Oniga and Ovidiu Oniga

Int. J. Mol. Sci. 2023, 24(17), 13277; https://doi.org/10.3390/ijms241713277 - 26 Aug 2023

Cited by 2 | Viewed by 1072

Abstract

Oxidative stress is linked to a series of diseases; therefore, the development of efficient antioxidants might be beneficial in preventing or ameliorating these conditions. Based on the structure of a previously reported compound with good antioxidant properties and on computational studies, we designed several catechol derivatives with enhanced antioxidant potential. The compounds were synthesized and physicochemically characterized, and their antioxidant activity was assessed through different antiradical, electron transfer and metal ions chelation assays, their electrochemical behavior and cytotoxicity were studied. The results obtained in the in vitro experiments correlated very well with the in silico studies; all final compounds presented very good antioxidant properties, generally superior to those of the reference compounds used. Similarly, the results obtained from studying the compounds’ electrochemical behavior were in good agreement with the results of the antioxidant activity evaluation assays. Regarding the compounds’ cytotoxicity, compound 7b had a dose-dependent inhibitory effect against all cell lines. In conclusion, through computer-aided design, we developed several catechol thiazolyl-hydrazones with excellent antioxidant properties, of which compound 7b, with two catechol moieties in its structure, exhibited the best antioxidant activity. Full article

(This article belongs to the Special Issue Phenolic Compounds in Human Diseases)

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