LIVIVO - The Search Portal for Life Sciences

zur deutschen Oberfläche wechseln
Advanced search

Search results

Result 1 - 6 of total 6

Search options

  1. Article ; Online: In Silico Design of New Dual Inhibitors of SARS-CoV-2 M PRO through Ligand- and Structure-Based Methods

    Alessia Bono / Antonino Lauria / Gabriele La Monica / Federica Alamia / Francesco Mingoia / Annamaria Martorana

    International Journal of Molecular Sciences, Vol 24, Iss 8377, p

    2023  Volume 8377

    Abstract: The viral main protease is one of the most attractive targets among all key enzymes involved in the life cycle of SARS-CoV-2. Considering its mechanism of action, both the catalytic and dimerization regions could represent crucial sites for modulating ... ...

    Abstract The viral main protease is one of the most attractive targets among all key enzymes involved in the life cycle of SARS-CoV-2. Considering its mechanism of action, both the catalytic and dimerization regions could represent crucial sites for modulating its activity. Dual-binding the SARS-CoV-2 main protease inhibitors could arrest the replication process of the virus by simultaneously preventing dimerization and proteolytic activity. To this aim, in the present work, we identified two series’ of small molecules with a significant affinity for SARS-CoV-2 M PRO , by a hybrid virtual screening protocol, combining ligand- and structure-based approaches with multivariate statistical analysis. The Biotarget Predictor Tool was used to filter a large in-house structural database and select a set of benzo[ b ]thiophene and benzo[ b ]furan derivatives. ADME properties were investigated, and induced fit docking studies were performed to confirm the DRUDIT prediction. Principal component analysis and docking protocol at the SARS-CoV-2 M PRO dimerization site enable the identification of compounds 1b , c , i , l and 2i , l as promising drug molecules, showing favorable dual binding site affinity on SARS-CoV-2 M PRO .
    Keywords catalytic site ; allosteric site ; SARS-CoV-2 M PRO ; inhibitors ; benzo[ b ]thiophene ; benzo[ b ]furan ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2023-05-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  2. Article ; Online: Monastic silviculture legacies and current old-growthness of silver fir (Abies alba) forests in the northern Apennines (Italy)

    Renzo Motta / Matteo Garbarino / Roberta Berretti / Alessia Bono / Milic Curovic / Vojislav Dukić / Paola Nola

    Frontiers in Forests and Global Change, Vol

    2023  Volume 6

    Abstract: Species-rich mixed silver fir (Abies alba Mill.) forests dominated in the northern Apennines, but climate and, mainly, anthropogenic land use provoked a sharp silver fir decline approximately 5000 years bp. The conservation of the silver fir in this ... ...

    Abstract Species-rich mixed silver fir (Abies alba Mill.) forests dominated in the northern Apennines, but climate and, mainly, anthropogenic land use provoked a sharp silver fir decline approximately 5000 years bp. The conservation of the silver fir in this region was mainly due to the establishment of monastic orders that preserved and even planted silver fir for its spiritual and economic value. In 1993, the best silver fir stands were included in the Parco Nazionale delle Foreste Casentinesi (FCNP), Monte Falterona e Campigna, and have been submitted to low-intensive management or strict protection regardless of past land use and cultural history. In this study, we have (1) analyzed the current structure of three silver fir forests that have had different ownership histories and (2) compared the structure of the three Italian forests among them and with two old-growth forests from the Dinaric Alps as a reference of naturalness. The results show that the current structures of the three Italian forests are very different among them and are strictly related to past land use and, mainly, to monastic legacies. Even if the Italian forests have experienced decades of low-intensity management or strict protection, they are currently structurally very different from Dinaric old-growth forests. Developing an old-growth structure in these forests can be very slow and, in some ways, unpredictable. The results also highlight the importance of recognizing protected areas as cultural landscapes that host an important biocultural diversity. The current risk is that by applying almost exclusive biodiversity-centered management and setting difficult or impossible-to-achieve biodiversity goals, total diversity will decrease, and biocultural diversity, the greatest richness of most European parks, will be lost.
    Keywords Abies alba ; Fagus sylvatica ; biocultural diversity ; protected areas ; forest structure ; forest dynamics ; Forestry ; SD1-669.5 ; Environmental sciences ; GE1-350
    Subject code 910
    Language English
    Publishing date 2023-12-01T00:00:00Z
    Publisher Frontiers Media S.A.
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  3. Article ; Online: Off-Target-Based Design of Selective HIV-1 PROTEASE Inhibitors

    Gabriele La Monica / Antonino Lauria / Alessia Bono / Annamaria Martorana

    International Journal of Molecular Sciences, Vol 22, Iss 6070, p

    2021  Volume 6070

    Abstract: The approval of the first HIV-1 protease inhibitors (HIV-1 PRIs) marked a fundamental step in the control of AIDS, and this class of agents still represents the mainstay therapy for this illness. Despite the undisputed benefits, the necessary lifelong ... ...

    Abstract The approval of the first HIV-1 protease inhibitors (HIV-1 PRIs) marked a fundamental step in the control of AIDS, and this class of agents still represents the mainstay therapy for this illness. Despite the undisputed benefits, the necessary lifelong treatment led to numerous severe side-effects (metabolic syndrome, hepatotoxicity, diabetes, etc.). The HIV-1 PRIs are capable of interacting with “secondary” targets (off-targets) characterized by different biological activities from that of HIV-1 protease. In this scenario, the in-silico techniques undoubtedly contributed to the design of new small molecules with well-fitting selectivity against the main target, analyzing possible undesirable interactions that are already in the early stages of the research process. The present work is focused on a new mixed-hierarchical, ligand-structure-based protocol, which is centered on an on/off-target approach, to identify the new selective inhibitors of HIV-1 PR. The use of the well-established, ligand-based tools available in the DRUDIT web platform, in combination with a conventional, structure-based molecular docking process, permitted to fast screen a large database of active molecules and to select a set of structure with optimal on/off-target profiles. Therefore, the method exposed herein, could represent a reliable help in the research of new selective targeted small molecules, permitting to design new agents without undesirable interactions.
    Keywords molecular docking ; molecular descriptors ; ligand-structure based ; DRUDIT ; on/off-targets ; virtual screening ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2021-06-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  4. Article ; Online: Correction to “Design and Synthesis of Novel Thieno[3,2‑c]quinoline Compounds with Antiproliferative Activity on RET-Dependent Medullary Thyroid Cancer Cells”

    Gabriele La Monica / Giuseppe Pizzolanti / Concetta Baiamonte / Alessia Bono / Federica Alamia / Francesco Mingoia / Antonino Lauria / Annamaria Martorana

    ACS Omega, Vol 8, Iss 50, Pp 48582-

    2023  Volume 48582

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2023-12-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  5. Article ; Online: Antiproliferative Properties and G-Quadruplex-Binding of Symmetrical Naphtho[1,2-b:8,7-b’]dithiophene Derivatives

    Antonino Lauria / Gabriele La Monica / Alessio Terenzi / Giuseppe Mannino / Riccardo Bonsignore / Alessia Bono / Anna Maria Almerico / Giampaolo Barone / Carla Gentile / Annamaria Martorana

    Molecules, Vol 26, Iss 4309, p

    2021  Volume 4309

    Abstract: Background : G-quadruplex (G4) forming sequences are recurrent in telomeres and promoter regions of several protooncogenes. In normal cells, the transient arrangements of DNA in G-tetrads may regulate replication, transcription, and translation processes. ...

    Abstract Background : G-quadruplex (G4) forming sequences are recurrent in telomeres and promoter regions of several protooncogenes. In normal cells, the transient arrangements of DNA in G-tetrads may regulate replication, transcription, and translation processes. Tumors are characterized by uncontrolled cell growth and tissue invasiveness and some of them are possibly mediated by gene expression involving G-quadruplexes. The stabilization of G-quadruplex sequences with small molecules is considered a promising strategy in anticancer targeted therapy. Methods : Molecular virtual screening allowed us identifying novel symmetric bifunctionalized naphtho[1,2-b:8,7-b’]dithiophene ligands as interesting candidates targeting h-Telo and c-MYC G-quadruplexes. A set of unexplored naphtho-dithiophene derivatives has been synthesized and biologically tested through in vitro antiproliferative assays and spectroscopic experiments in solution. Results : The analysis of biological and spectroscopic data highlighted noteworthy cytotoxic effects on HeLa cancer cell line (GI 50 in the low μM range), but weak interactions with G-quadruplex c-MYC promoter. Conclusions : The new series of naphtho[1,2-b:8,7-b’]dithiophene derivatives, bearing the pharmacophoric assumptions necessary to stabilize G-quadruplexes, have been designed and successfully synthesized. The interesting antiproliferative results supported by computer aided rational approaches suggest that these studies are a significant starting point for a lead optimization process and the isolation of a more efficacious set of G-quadruplexes stabilizers.
    Keywords planar heterocyclic scaffold ; molecular docking ; synthesis ; G-Quadruplex ; h-Telo ; c-MYC ; Organic chemistry ; QD241-441
    Subject code 540
    Language English
    Publishing date 2021-07-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  6. Article ; Online: Comment on Savioli et al. Mild Head Trauma

    Bartolomeo Lorenzati / Alice Bruno / Giulia Racca / Jacopo Giamello / Attilio Allione / Letizia Barutta / Emanuele Bernardi / Ilaria Blangetti / Alessia Bono / Luca Dutto / Chiara Fulcheri / Remo Galaverna / Alberto Grosso / Elena Maggio / Gianpiero Martini / Vincenzo Peloponneso / Massimo Perotto / Tania Prinzis / Paola Ramonda /
    Alessandro Raviolo / Massimo Rega / Andrea Tortore / Francesco Tosello / Andrea Sciolla / Giuseppe Lauria / on behalf of “Trauma Management Course” Faculty

    Medicina, Vol 57, Iss 887, p

    Is Antiplatelet Therapy a Risk Factor for Hemorrhagic Complications? Medicina 2021, 57 , 357

    2021  Volume 887

    Abstract: We read the article of Savioli G. et al. [.] ...

    Abstract We read the article of Savioli G. et al. [.]
    Keywords n/a ; Medicine (General) ; R5-920
    Language English
    Publishing date 2021-08-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

To top