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  1. Article ; Online: Computer-aided Drug Discovery Methods for Zoonoses.

    Vlasiou, Manos C

    Anti-inflammatory & anti-allergy agents in medicinal chemistry

    2023  Volume 22, Issue 3, Page(s) 131–132

    MeSH term(s) Animals ; Humans ; Drug Discovery/methods ; Drug Design ; Computers ; Zoonoses
    Language English
    Publishing date 2023-12-20
    Publishing country United Arab Emirates
    Document type Editorial
    ZDB-ID 2227189-2
    ISSN 1875-614X ; 1871-5230
    ISSN (online) 1875-614X
    ISSN 1871-5230
    DOI 10.2174/0118715230268601231025091433
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 5989: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  2. Article ; Online: Metal-based complexes against SARS-CoV-2.

    Ioannou, Kyriacos / Vlasiou, Manos C

    Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine

    2022  Volume 35, Issue 4, Page(s) 639–652

    Abstract: The first appearance of SARS-CoV-2 is dated back to 2019. This new member of the coronavirus family has caused more than 5 million deaths worldwide up until the end of January 2022. At the moment, and after intensive vaccination programmes throughout the ...

    Abstract The first appearance of SARS-CoV-2 is dated back to 2019. This new member of the coronavirus family has caused more than 5 million deaths worldwide up until the end of January 2022. At the moment, and after intensive vaccination programmes throughout the world, the pandemic is still active, whilst new mutations constantly appear. Researchers are working intensively to discover antiviral drugs to combat the severe cases in intensive care units, giving the overloaded hospital units a breather. Alongside various research projects focusing on developing small pharmaceutical molecules, a significant proportion of the research community has shifted towards paying attention to metal drugs. In this small review, we make brief reference to the use of metal drugs in therapeutics and provide some examples of metal drugs that are of extreme interest in the current pandemic. At the same time, we will also examine some of their promising mechanisms of action and possible effectiveness against COVID-19.
    MeSH term(s) Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; Coordination Complexes ; Humans ; Pandemics ; SARS-CoV-2
    Chemical Substances Antiviral Agents ; Coordination Complexes
    Language English
    Publishing date 2022-03-24
    Publishing country Netherlands
    Document type Journal Article ; Review
    ZDB-ID 1112688-7
    ISSN 1572-8773 ; 0966-0844
    ISSN (online) 1572-8773
    ISSN 0966-0844
    DOI 10.1007/s10534-022-00386-5
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2515: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  3. Article: Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular docking.

    Vlasiou, Manos C / Pafti, Kyriaki S

    Computational toxicology (Amsterdam, Netherlands)

    2021  Volume 18, Page(s) 100157

    Abstract: We are still facing a Covid-19 pandemic these days and after the aggressively infection control measures taken by the governments in the whole world, there is a need of a rapid pharmaceutical solution in order to control this crisis. The computer aided ... ...

    Abstract We are still facing a Covid-19 pandemic these days and after the aggressively infection control measures taken by the governments in the whole world, there is a need of a rapid pharmaceutical solution in order to control this crisis. The computer aided chemistry and molecular docking is a rapid tool for drug screening and investigation. Moreover, more metal-based drugs are tested daily by research institutes for their antiviral activity. Here, we make use of theoretical studies on previously published biological active complex molecules of vanadium as an example of evaluating possible drug candidates before entering the laboratory. We used DFT calculation studies for structural elucidation and optimization of the molecules and molecular docking studies on several Covid-19 related proteins. Our findings suggest that drug discovery should always be computer -aided. Additionally, it is found that Vtocdea and VXn molecules are seem to be good candidates for further studies as antiviral agents.
    Language English
    Publishing date 2021-01-30
    Publishing country Netherlands
    Document type Journal Article
    ISSN 2468-1113
    ISSN 2468-1113
    DOI 10.1016/j.comtox.2021.100157
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Cell Arrest and Apoptosis Induced by the Next Generation of Vanadium Based Drugs: Action Mechanism to Structure Relation and Future Perspectives.

    Vlasiou, Manos C / Pafiti, Kyriaki S

    Anti-cancer agents in medicinal chemistry

    2021  Volume 21, Issue 16, Page(s) 2111–2116

    Abstract: Background: Every year, we encounter more projects indicating the promising anticancer activity of vanadium molecules against different types of cancer cells. The new generation of metal-based drugs, targets the energy supplies of the cell through ROS ... ...

    Abstract Background: Every year, we encounter more projects indicating the promising anticancer activity of vanadium molecules against different types of cancer cells. The new generation of metal-based drugs, targets the energy supplies of the cell through ROS generation leading them to cell arrest and apoptosis. The relatively low toxicity of vanadium metal, the different oxidation states that it can occur and in general, the lipophilicity of transition metals, gave attention to vanadium after the exhausting research in platinum-based drugs. Herein, the latest advances in the apoptotic activity of vanadium complex molecules have been reviewed and revealed the structure to action relationship. Future perspectives of vanadium anticancer drugs are also discussed.
    Methods: Data were collected from Web of Science, Scopus, Pubmed, through searching of these keywords: "apoptosis", "anticancer drugs", "vanadium complexes", "synthesis" and "cell arrest".
    Results: A good amount of vanadium complexes gave promising results over the past few years, showing that a more careful approach of a ligand design could give rise to the next generation of vanadium drugs.
    Conclusion: The low toxicity of vanadium ion in combination with its V(IV) species selectivity gives the vanadium a head starts against other transition metal complexes.
    MeSH term(s) Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Apoptosis/drug effects ; Cell Cycle Checkpoints/drug effects ; Humans ; Molecular Structure ; Vanadium Compounds/chemistry ; Vanadium Compounds/pharmacology
    Chemical Substances Antineoplastic Agents ; Vanadium Compounds
    Language English
    Publishing date 2021-01-16
    Publishing country Netherlands
    Document type Journal Article ; Review
    ZDB-ID 2217610-X
    ISSN 1875-5992 ; 1871-5206
    ISSN (online) 1875-5992
    ISSN 1871-5206
    DOI 10.2174/1871520621666201222143839
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 5583: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  5. Article ; Online: Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-Apoptotic Protein: The Xanthohumol Hypothesis.

    Mavra, Angeliki / Petrou, Christos C / Vlasiou, Manos C

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 15

    Abstract: Herein, we propose two chalcone molecules, (E)-1-(4-methoxyphenyl)-3-(p-tolyl) prop-2-en-1-one and (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl) prop-2-en-1-one, based on the anticancer bioactive molecule Xanthohumol, which are suitable for further ... ...

    Abstract Herein, we propose two chalcone molecules, (E)-1-(4-methoxyphenyl)-3-(p-tolyl) prop-2-en-1-one and (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl) prop-2-en-1-one, based on the anticancer bioactive molecule Xanthohumol, which are suitable for further in vitro and in vivo studies. Their ability to create stable complexes with the antiapoptotic X-linked IAP (XIAP) protein makes them promising anticancer agents. The calculations were based on ligand-based and structure-based virtual screening combined with the pharmacophore build. Additionally, the structures passed Lipinski's rule for drug use, and their reactivity was confirmed using density functional theory studies. ADMET studies were also performed to reveal the pharmacokinetic potential of the compounds. The candidates were chosen from 10,639,400 compounds, and the docking protocols were evaluated using molecular dynamics simulations.
    MeSH term(s) Apoptosis Regulatory Proteins ; Flavonoids ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Propiophenones/pharmacology
    Chemical Substances Apoptosis Regulatory Proteins ; Flavonoids ; Ligands ; Propiophenones ; xanthohumol (T4467YT1NT)
    Language English
    Publishing date 2022-07-28
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27154825
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.MO 81: Show issues

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  6. Article ; Online: Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-Apoptotic Protein

    Angeliki Mavra / Christos C. Petrou / Manos C. Vlasiou

    Molecules, Vol 27, Iss 15, p

    The Xanthohumol Hypothesis

    2022  Volume 4825

    Abstract: Herein, we propose two chalcone molecules, (E)-1-(4-methoxyphenyl)-3-(p-tolyl) prop-2-en-1-one and (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl) prop-2-en-1-one, based on the anticancer bioactive molecule Xanthohumol, which are suitable for further ... ...

    Abstract Herein, we propose two chalcone molecules, (E)-1-(4-methoxyphenyl)-3-(p-tolyl) prop-2-en-1-one and (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl) prop-2-en-1-one, based on the anticancer bioactive molecule Xanthohumol, which are suitable for further in vitro and in vivo studies. Their ability to create stable complexes with the antiapoptotic X-linked IAP (XIAP) protein makes them promising anticancer agents. The calculations were based on ligand-based and structure-based virtual screening combined with the pharmacophore build. Additionally, the structures passed Lipinski’s rule for drug use, and their reactivity was confirmed using density functional theory studies. ADMET studies were also performed to reveal the pharmacokinetic potential of the compounds. The candidates were chosen from 10,639,400 compounds, and the docking protocols were evaluated using molecular dynamics simulations.
    Keywords molecular docking ; molecular dynamics ; pharmacophore ; molecular modeling ; XIAP protein ; protein inhibitor ; Organic chemistry ; QD241-441
    Subject code 540
    Language English
    Publishing date 2022-07-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article: Targeting Lactate Dehydrogenase-B as a Strategy to Fight Cancer: Identification of Potential Inhibitors by In Silico Analysis and In Vitro Screening.

    Vlasiou, Manos / Nicolaidou, Vicky / Papaneophytou, Christos

    Pharmaceutics

    2023  Volume 15, Issue 10

    Abstract: Lactate dehydrogenase (LDH) is an enzyme that catalyzes the reversible conversion of lactate to pyruvate while reducing ... ...

    Abstract Lactate dehydrogenase (LDH) is an enzyme that catalyzes the reversible conversion of lactate to pyruvate while reducing NAD
    Language English
    Publishing date 2023-10-01
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2527217-2
    ISSN 1999-4923
    ISSN 1999-4923
    DOI 10.3390/pharmaceutics15102411
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: Eugenol emulsions stabilized by a natural-derived nonionic palmitate surfactant/polyacrylic acid complex

    Pafiti, Kyriaki S. / Kourtis, Konstantinos-Ioannis / Sarigiannis, Yiannis / Petrou, Christos C. / Vlasiou, Manos C.

    Colloids and surfaces. 2021 Dec. 05, v. 630

    2021  

    Abstract: Eugenol emulsions based on a palmitate surfactant were prepared. The palmitate surfactant was synthesized via a simple esterification reaction of poly(ethylene glycol) (Mₙ 10,000 g mol⁻¹) and palmitic acid. Subsequently, the surfactant was combined with ... ...

    Abstract Eugenol emulsions based on a palmitate surfactant were prepared. The palmitate surfactant was synthesized via a simple esterification reaction of poly(ethylene glycol) (Mₙ 10,000 g mol⁻¹) and palmitic acid. Subsequently, the surfactant was combined with poly(acrylic acid) (PAA) to give intermolecular complexes that served as the emulsions' stabilising agents. Different ratios of PAA/surfactant complexes were used for the preparation of emulsions. Emulsions with a PAA/surfactant complex ratio of 1/3 gave long-term stable emulsions with hydrodynamic diameters ranging from 62 to 89 nm and narrow size distributions at a quite low emulsifier concentration. The latter emulsions loaded eugenol up to 85%. Furthermore, eugenol emulsions successfully encapsulated the poor-water soluble compound curcumin, increasing its solubility up to 6 times.
    Keywords curcumin ; emulsifiers ; esterification ; eugenol ; hydrodynamics ; palmitates ; palmitic acid ; polyacrylic acid ; solubility ; surfactants
    Language English
    Dates of publication 2021-1205
    Publishing place Elsevier B.V.
    Document type Article
    ZDB-ID 1500517-3
    ISSN 0927-7757
    ISSN 0927-7757
    DOI 10.1016/j.colsurfa.2021.127559
    Database NAL-Catalogue (AGRICOLA)

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  9. Article: NGIWY-Amide: A Bioinspired Ultrashort Self-Assembled Peptide Gelator for Local Drug Delivery Applications.

    Theodoroula, Nikoleta F / Karavasili, Christina / Vlasiou, Manos C / Primikyri, Alexandra / Nicolaou, Christia / Chatzikonstantinou, Alexandra V / Chatzitaki, Aikaterini-Theodora / Petrou, Christos / Bouropoulos, Nikolaos / Zacharis, Constantinos K / Galatou, Eleftheria / Sarigiannis, Yiannis / Fatouros, Dimitrios G / Vizirianakis, Ioannis S

    Pharmaceutics

    2022  Volume 14, Issue 1

    Abstract: Fibrillar structures derived from plant or animal origin have long been a source of inspiration for the design of new biomaterials. The Asn-Gly-Ile-Trp-Tyr- ... ...

    Abstract Fibrillar structures derived from plant or animal origin have long been a source of inspiration for the design of new biomaterials. The Asn-Gly-Ile-Trp-Tyr-NH
    Language English
    Publishing date 2022-01-06
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2527217-2
    ISSN 1999-4923
    ISSN 1999-4923
    DOI 10.3390/pharmaceutics14010133
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Vanadium(IV/V)-p-dioxolene temperature induced electron transfer associated with ligation/deligation of solvent molecules.

    Drouza, Chryssoula / Vlasiou, Manos / Keramidas, Anastasios D

    Dalton transactions (Cambridge, England : 2003)

    2013  Volume 42, Issue 33, Page(s) 11831–11840

    Abstract: Reaction of an aqueous solution of NaVO3 or a methanol solution of [VO(acac)2] with 2,5-bis((bis(2-hydroxyethyl)amino)methyl)hydroquinone, H6bdeah, results in the formation of two major vanadium species characterized by X-ray crystallography: the [(V(5+) ... ...

    Abstract Reaction of an aqueous solution of NaVO3 or a methanol solution of [VO(acac)2] with 2,5-bis((bis(2-hydroxyethyl)amino)methyl)hydroquinone, H6bdeah, results in the formation of two major vanadium species characterized by X-ray crystallography: the [(V(5+)O)2(bdeah)] and the [(V(4.5+)O)2(bdeas)S2] (S = DMSO or MeOH). The vanadium ions in the two species have a trigonal pyramidal and an octahedral coordination sphere respectively. Variable temperature UV-Vis and (51)V NMR spectroscopy as well as EPR and electrochemistry showed a temperature induced electron transfer. The diamagnetic [(V(5+)O)2(bdeah)] is the main species at high temperature. At low temperature one electron is transferred from the bdeah(6-) to the two vanadium centers resulting in the [(V(4.5+)O)2(bdeas)S2] species [H5bdeas = 2,5-bis((bis(2-hydroxyethyl)amino)methyl)-1,4-semiquinone]. The thermodynamic parameters of this intramolecular electron transfer were calculated by UV-Vis (ΔH = -36 ± 2 kJ mol(-1) and ΔS = -129 ± 5 J mol(-1) K(-1)) and (51)V NMR spectroscopy (ΔH = -37 ± 2 kJ mol(-1) and ΔS = -109 ± 5 J mol(-1) K(-1)). The electron transfer is a result of the large change of entropy which is associated with the ligation of the solvent molecules and the geometry change. EPR spectroscopy shows that most of the electron density in [(V(4.5+)O)2(bdeas)S2] is mainly located on the two vanadium ions.
    MeSH term(s) Crystallography, X-Ray ; Dioxolanes/chemistry ; Electron Transport ; Models, Molecular ; Molecular Structure ; Organometallic Compounds/chemical synthesis ; Organometallic Compounds/chemistry ; Solvents/chemistry ; Vanadium/chemistry
    Chemical Substances Dioxolanes ; Organometallic Compounds ; Solvents ; Vanadium (00J9J9XKDE)
    Language English
    Publishing date 2013-09-07
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/c3dt50619c
    Database MEDical Literature Analysis and Retrieval System OnLINE

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