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  1. Article ; Online: Targeting SARS-CoV-2 Main Protease for Treatment of COVID-19: Covalent Inhibitors Structure-Activity Relationship Insights and Evolution Perspectives.

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

    Journal of medicinal chemistry

    2022  Volume 65, Issue 19, Page(s) 12500–12534

    Abstract: The viral main protease is one of the most attractive targets among all key enzymes involved in the SARS-CoV-2 life cycle. Covalent inhibition of the ... ...

    Abstract The viral main protease is one of the most attractive targets among all key enzymes involved in the SARS-CoV-2 life cycle. Covalent inhibition of the cysteine
    MeSH term(s) Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; Coronavirus 3C Proteases ; Cysteine ; Cysteine Endopeptidases/metabolism ; Humans ; Molecular Docking Simulation ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; Protease Inhibitors/therapeutic use ; SARS-CoV-2 ; Structure-Activity Relationship ; Viral Nonstructural Proteins ; COVID-19 Drug Treatment
    Chemical Substances Antiviral Agents ; Protease Inhibitors ; Viral Nonstructural Proteins ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; Cysteine (K848JZ4886)
    Language English
    Publishing date 2022-09-28
    Publishing country United States
    Document type Journal Article ; Review ; Research Support, Non-U.S. Gov't
    ZDB-ID 218133-2
    ISSN 1520-4804 ; 0022-2623
    ISSN (online) 1520-4804
    ISSN 0022-2623
    DOI 10.1021/acs.jmedchem.2c01005
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.B 151: Show issues Location:
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  2. Article ; Online: In Silico Design of New Dual Inhibitors of SARS-CoV-2 M

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

    International journal of molecular sciences

    2023  Volume 24, Issue 9

    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
    MeSH term(s) Humans ; SARS-CoV-2/metabolism ; COVID-19 ; Antiviral Agents/chemistry ; Ligands ; Protease Inhibitors/chemistry ; Molecular Docking Simulation ; Molecular Dynamics Simulation
    Chemical Substances Antiviral Agents ; Ligands ; Protease Inhibitors
    Language English
    Publishing date 2023-05-06
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms24098377
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  3. Article ; Online: Off-Target-Based Design of Selective HIV-1 PROTEASE Inhibitors.

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

    International journal of molecular sciences

    2021  Volume 22, Issue 11

    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.
    MeSH term(s) Catalytic Domain ; Computer Simulation ; Drug Design ; Drug Discovery ; HIV Infections/drug therapy ; HIV Infections/enzymology ; HIV Infections/virology ; HIV Protease/chemistry ; HIV Protease Inhibitors/pharmacology ; HIV-1/drug effects ; HIV-1/enzymology ; Humans ; Ligands ; Molecular Docking Simulation ; Molecular Structure ; Protein Conformation ; Structure-Activity Relationship
    Chemical Substances HIV Protease Inhibitors ; Ligands ; HIV Protease (EC 3.4.23.-)
    Language English
    Publishing date 2021-06-04
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms22116070
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.

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

    European journal of medicinal chemistry

    2021  Volume 220, Page(s) 113555

    Abstract: Quinoline is one of the most important and versatile nitrogen heterocycles embodied in several biologically active molecules. Within the numerous quinolines developed as antiproliferative agents, this review is focused on compounds interfering with DNA ... ...

    Abstract Quinoline is one of the most important and versatile nitrogen heterocycles embodied in several biologically active molecules. Within the numerous quinolines developed as antiproliferative agents, this review is focused on compounds interfering with DNA structure or with proteins/enzymes involved in the regulation of double helix functional processes. In this light, a special focus is given to the quinoline compounds, acting with classical/well-known mechanisms of action (DNA intercalators or Topoisomerase inhibitors). In particular, the quinoline drugs amsacrine and camptothecin (CPT) have been studied as key lead compounds for the development of new agents with improved PK and tolerability properties. Moreover, notable attention has been paid to the quinoline molecules, which are able to interfere with emerging targets involved in cancer progression, as G-quadruplexes or the epigenetic ones (e.g.: histone deacetylase, DNA and histones methyltransferase). The antiproliferative and the enzymatic inhibition data of the reviewed compounds have been analyzed. Furthermore, concerning the SAR (structure-activity relationship) aspects, the most recurrent ligand-protein interactions are summarized, underling the structural requirements for each kind of mechanism of action.
    MeSH term(s) Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Cell Proliferation/drug effects ; DNA, Neoplasm/drug effects ; DNA-Binding Proteins/antagonists & inhibitors ; DNA-Binding Proteins/metabolism ; G-Quadruplexes/drug effects ; Humans ; Molecular Structure ; Quinolines/chemistry ; Quinolines/pharmacology
    Chemical Substances Antineoplastic Agents ; DNA, Neoplasm ; DNA-Binding Proteins ; Quinolines ; quinoline (E66400VT9R)
    Language English
    Publishing date 2021-05-24
    Publishing country France
    Document type Journal Article ; Review
    ZDB-ID 188597-2
    ISSN 1768-3254 ; 0009-4374 ; 0223-5234
    ISSN (online) 1768-3254
    ISSN 0009-4374 ; 0223-5234
    DOI 10.1016/j.ejmech.2021.113555
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Design and Synthesis of Novel Thieno[3,2-

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

    ACS omega

    2023  Volume 8, Issue 38, Page(s) 34640–34649

    Abstract: RET kinase gain-of-function mutations represent the main cause of the high aggressiveness and invasiveness of medullary thyroid cancer (MTC). The selective inhibition of the RET kinase is a suitable strategy for the treatment of this endocrine neoplasia. ...

    Abstract RET kinase gain-of-function mutations represent the main cause of the high aggressiveness and invasiveness of medullary thyroid cancer (MTC). The selective inhibition of the RET kinase is a suitable strategy for the treatment of this endocrine neoplasia. Herein, we performed an innovative ligand-based virtual screening protocol using the DRUDIT
    Language English
    Publishing date 2023-09-11
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c03578
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  6. Article ; Online: Correction to "Design and Synthesis of Novel Thieno[3,2-

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

    ACS omega

    2023  Volume 8, Issue 50, Page(s) 48582

    Abstract: This corrects the article DOI: 10.1021/acsomega.3c03578.]. ...

    Abstract [This corrects the article DOI: 10.1021/acsomega.3c03578.].
    Language English
    Publishing date 2023-12-06
    Publishing country United States
    Document type Published Erratum
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c08743
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  7. Article ; Online: In Silico Mixed Ligand/Structure-Based Design of New CDK-1/PARP-1 Dual Inhibitors as Anti-Breast Cancer Agents.

    Bono, Alessia / La Monica, Gabriele / Alamia, Federica / Mingoia, Francesco / Gentile, Carla / Peri, Daniele / Lauria, Antonino / Martorana, Annamaria

    International journal of molecular sciences

    2023  Volume 24, Issue 18

    Abstract: CDK-1 and PARP-1 play crucial roles in breast cancer progression. Compounds acting as CDK-1 and/or PARP-1 inhibitors can induct cell death in breast cancer with a selective synthetic lethality mechanism. A mixed treatment by means of CDK-1 and PARP-1 ... ...

    Abstract CDK-1 and PARP-1 play crucial roles in breast cancer progression. Compounds acting as CDK-1 and/or PARP-1 inhibitors can induct cell death in breast cancer with a selective synthetic lethality mechanism. A mixed treatment by means of CDK-1 and PARP-1 inhibitors resulted in radical breast cancer cell growth reduction. Inhibitors with a dual target mechanism of action could arrest cancer progression by simultaneously blocking the DNA repair mechanism and cell cycle, resulting in advantageous monotherapy. To this aim, in the present work, we identified compound
    MeSH term(s) Poly(ADP-ribose) Polymerase Inhibitors/pharmacology ; Ligands ; Antineoplastic Agents/pharmacology ; Mammaplasty ; Cell Cycle ; Neoplasms
    Chemical Substances Poly(ADP-ribose) Polymerase Inhibitors ; Ligands ; Antineoplastic Agents
    Language English
    Publishing date 2023-09-06
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms241813769
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  8. Article ; Online: Antiproliferative Activity Predictor: A New Reliable In Silico Tool for Drug Response Prediction against NCI60 Panel.

    Martorana, Annamaria / La Monica, Gabriele / Bono, Alessia / Mannino, Salvatore / Buscemi, Silvestre / Palumbo Piccionello, Antonio / Gentile, Carla / Lauria, Antonino / Peri, Daniele

    International journal of molecular sciences

    2022  Volume 23, Issue 22

    Abstract: In vitro antiproliferative assays still represent one of the most important tools in the anticancer drug discovery field, especially to gain insights into the mechanisms of action of anticancer small molecules. The NCI-DTP (National Cancer Institute ... ...

    Abstract In vitro antiproliferative assays still represent one of the most important tools in the anticancer drug discovery field, especially to gain insights into the mechanisms of action of anticancer small molecules. The NCI-DTP (National Cancer Institute Developmental Therapeutics Program) undoubtedly represents the most famous project aimed at rapidly testing thousands of compounds against multiple tumor cell lines (NCI60). The large amount of biological data stored in the National Cancer Institute (NCI) database and many other databases has led researchers in the fields of computational biology and medicinal chemistry to develop tools to predict the anticancer properties of new agents in advance. In this work, based on the available antiproliferative data collected by the NCI and the manipulation of molecular descriptors, we propose the new in silico Antiproliferative Activity Predictor (AAP) tool to calculate the GI
    MeSH term(s) Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Cell Line, Tumor ; Curcumin ; Databases, Factual
    Chemical Substances Antineoplastic Agents ; Curcumin (IT942ZTH98)
    Language English
    Publishing date 2022-11-19
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms232214374
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  9. Article ; Online: Synthesis of new antiproliferative 1,3,4-substituted-pyrrolo[3,2-c]quinoline derivatives, biological and in silico insights.

    Mingoia, Francesco / Di Sano, Caterina / D'Anna, Claudia / Fazzari, Marco / Minafra, Luigi / Bono, Alessia / La Monica, Gabriele / Martorana, Annamaria / Almerico, Anna Maria / Lauria, Antonino

    European journal of medicinal chemistry

    2023  Volume 258, Page(s) 115537

    Abstract: A series of biologically unexplored substituted 1,3,4-subtituted-pyrrolo[3,2-c]quinoline derivatives (PQs) was evaluated against a panel of about 60 tumor cells (NCI). Based on the preliminary antiproliferative data, the optimizations efforts permitted ... ...

    Abstract A series of biologically unexplored substituted 1,3,4-subtituted-pyrrolo[3,2-c]quinoline derivatives (PQs) was evaluated against a panel of about 60 tumor cells (NCI). Based on the preliminary antiproliferative data, the optimizations efforts permitted us to design and synthesize a new series of derivatives allowing us to individuate a promising hit (4g). The insertion of a 4-benzo[d] [1,3]dioxol-5-yl moiety on increased and extended the activity towards five panel tumor cell lines such as leukemia, CNS, melanoma, renal and breast cancer, reaching IG
    MeSH term(s) Humans ; Female ; Molecular Structure ; Structure-Activity Relationship ; Cell Proliferation ; Cell Line, Tumor ; Hydroxyquinolines/pharmacology ; Quinolines/pharmacology ; Breast Neoplasms ; Antineoplastic Agents/chemistry ; Drug Screening Assays, Antitumor ; Molecular Docking Simulation
    Chemical Substances Hydroxyquinolines ; Quinolines ; Antineoplastic Agents
    Language English
    Publishing date 2023-06-10
    Publishing country France
    Document type Journal Article
    ZDB-ID 188597-2
    ISSN 1768-3254 ; 0009-4374 ; 0223-5234
    ISSN (online) 1768-3254
    ISSN 0009-4374 ; 0223-5234
    DOI 10.1016/j.ejmech.2023.115537
    Database MEDical Literature Analysis and Retrieval System OnLINE

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

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

    Molecules (Basel, Switzerland)

    2021  Volume 26, Issue 14

    Abstract: ... ...

    Abstract Background
    MeSH term(s) Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Cell Proliferation/drug effects ; Cytotoxins/chemical synthesis ; Cytotoxins/chemistry ; Cytotoxins/pharmacology ; G-Quadruplexes/drug effects ; HeLa Cells ; Humans ; Naphthols/chemical synthesis ; Naphthols/chemistry ; Naphthols/pharmacology ; Proto-Oncogene Proteins c-myc/biosynthesis
    Chemical Substances Antineoplastic Agents ; Cytotoxins ; MYC protein, human ; Naphthols ; Proto-Oncogene Proteins c-myc
    Language English
    Publishing date 2021-07-16
    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/molecules26144309
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