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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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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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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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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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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
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Article ; Online: Spectroscopic and In Silico Studies on the Interaction of Substituted Pyrazolo[1,2-a]benzo[1,2,3,4]tetrazine-3-one Derivatives with c-Myc G4-DNA.

Mulliri, Simone / Laaksonen, Aatto / Spanu, Pietro / Farris, Riccardo / Farci, Matteo / Mingoia, Francesco / Roviello, Giovanni N / Mocci, Francesca

International journal of molecular sciences

2021 Volume 22, Issue 11

Abstract: Herein we describe a combined experimental and in silico study of the interaction of a series of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives (PBTs) with parallel G-quadruplex (GQ) DNA aimed at correlating their previously reported anticancer ... ...

Abstract	Herein we describe a combined experimental and in silico study of the interaction of a series of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives (PBTs) with parallel G-quadruplex (GQ) DNA aimed at correlating their previously reported anticancer activities and the stabilizing effects observed by us on c-myc oncogene promoter GQ structure. Circular dichroism (CD) melting experiments were performed to characterize the effect of the studied PBTs on the GQ thermal stability. CD measurements indicate that two out of the eight compounds under investigation induced a slight stabilizing effect (2-4 °C) on GQ depending on the nature and position of the substituents. Molecular docking results allowed us to verify the modes of interaction of the ligands with the GQ and estimate the binding affinities. The highest binding affinity was observed for ligands with the experimental melting temperatures (T
MeSH term(s)	Binding Sites/drug effects ; Circular Dichroism ; Computer Simulation ; DNA/chemistry ; DNA/drug effects ; DNA/ultrastructure ; G-Quadruplexes/drug effects ; Humans ; Ligands ; Molecular Dynamics Simulation ; Promoter Regions, Genetic/genetics ; Proto-Oncogene Proteins c-myc/chemistry ; Proto-Oncogene Proteins c-myc/ultrastructure ; Telomere/chemistry ; Telomere/drug effects ; Telomere/genetics
Chemical Substances	Ligands ; Proto-Oncogene Proteins c-myc ; DNA (9007-49-2)
Language	English
Publishing date	2021-06-02
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/ijms22116028
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Article ; Online: Design, synthesis, and biological evaluation of a new class of benzo[b]furan derivatives as antiproliferative agents, with in silico predicted antitubulin activity.

Lauria, Antonino / Gentile, Carla / Mingoia, Francesco / Palumbo Piccionello, Antonio / Bartolotta, Roberta / Delisi, Riccardo / Buscemi, Silvestre / Martorana, Annamaria

Chemical biology & drug design

2017 Volume 91, Issue 1, Page(s) 39–49

Abstract: A new series of 3-benzoylamino-5-(1H-imidazol-4-yl)methylaminobenzo[b]furans were synthesized and screened as antitumor agents. As a general trend, tested compounds showed concentration-dependent antiproliferative activity against HeLa and MCF-7 cancer ... ...

Abstract	A new series of 3-benzoylamino-5-(1H-imidazol-4-yl)methylaminobenzo[b]furans were synthesized and screened as antitumor agents. As a general trend, tested compounds showed concentration-dependent antiproliferative activity against HeLa and MCF-7 cancer cell lines, exhibiting GI
MeSH term(s)	Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/pharmacology ; Benzofurans/chemistry ; Benzofurans/metabolism ; Benzofurans/pharmacology ; Binding Sites ; Cell Cycle Checkpoints/drug effects ; Cell Proliferation/drug effects ; Colchicine/chemistry ; Colchicine/metabolism ; Drug Design ; HeLa Cells ; Humans ; MCF-7 Cells ; Molecular Docking Simulation ; Protein Structure, Tertiary ; Tubulin/chemistry ; Tubulin/metabolism ; Tubulin Modulators/chemical synthesis ; Tubulin Modulators/pharmacology
Chemical Substances	Antineoplastic Agents ; Benzofurans ; Tubulin ; Tubulin Modulators ; benzofuran (LK6946W774) ; Colchicine (SML2Y3J35T)
Language	English
Publishing date	2017-07-15
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2216600-2
ISSN	1747-0285 ; 1747-0277
ISSN (online)	1747-0285
ISSN	1747-0277
DOI	10.1111/cbdd.13052
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Article ; Online: New insights into the mechanism of action of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives endowed with anticancer potential.

Lauria, Antonino / Mingoia, Francesco / García-Argáez, Aída Nelly / Delisi, Riccardo / Martorana, Annamaria / Dalla Via, Lisa

Chemical biology & drug design

2017 Volume 91, Issue 2, Page(s) 463–477

Abstract: Due to the scarce biological profile, the pyrazolo[1,2-a]benzo[1,2,3,4]tetrazine-3-one scaffold (PBT) has been recently explored as promising core for potential anticancer candidates. Several suitably decorated derivatives (PBTs) exhibited ... ...

Abstract	Due to the scarce biological profile, the pyrazolo[1,2-a]benzo[1,2,3,4]tetrazine-3-one scaffold (PBT) has been recently explored as promising core for potential anticancer candidates. Several suitably decorated derivatives (PBTs) exhibited antiproliferative activity in the low-micromolar range associated with apoptosis induction and cell cycle arrest on S phase. Herein, we selected the most active derivatives and submitted them to further biological explorations to deepen the mechanism of action. At first, a DNA targeting is approached by means of flow Linear Dichroism experiments so as to evaluate how small planar molecules might interact with DNA, including the interference with the catalytic cycle of topoisomerase II and the influence on the cleavable complex stabilization (poisoning effect). In support of the experimental data, in silico studies have been achieved to better understand the chemical space of the interactions. Interestingly some meaningful structural features, useful for further developments, were found. The 8,9-di-Cl substituted derivative revealed as the most effective in the intercalative process, as well as on the inhibition of catalytic activity of topoisomerase II. Predicted ADME studies confirm that PBTs are promising as potential drug candidates.
MeSH term(s)	Animals ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/metabolism ; Antineoplastic Agents/pharmacology ; Base Pairing ; Binding Sites ; DNA/chemistry ; DNA/metabolism ; DNA Cleavage/drug effects ; DNA Topoisomerases, Type II/chemistry ; DNA Topoisomerases, Type II/metabolism ; Humans ; Intercalating Agents/chemistry ; Intercalating Agents/metabolism ; Intercalating Agents/pharmacology ; Molecular Docking Simulation ; Protein Structure, Tertiary ; Salmon/genetics ; Tetrazoles/chemistry ; Tetrazoles/metabolism ; Tetrazoles/pharmacology
Chemical Substances	Antineoplastic Agents ; Intercalating Agents ; Tetrazoles ; DNA (9007-49-2) ; DNA Topoisomerases, Type II (EC 5.99.1.3)
Language	English
Publishing date	2017-10-11
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2216600-2
ISSN	1747-0285 ; 1747-0277
ISSN (online)	1747-0285
ISSN	1747-0277
DOI	10.1111/cbdd.13108
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Article ; Online: Biochemical and biophysical characterization of water-soluble pectin from Opuntia ficus-indica and its potential cytotoxic activity.

Lefsih, Khalef / Giacomazza, Daniela / Passantino, Rosa / Costa, Maria Assunta / Bulone, Donatella / Mangione, Maria Rosalia / Guarrasi, Valeria / Mingoia, Francesco / San Biagio, Pier Luigi / Madani, Khodir

Phytochemistry

2018 Volume 154, Page(s) 47–55

Abstract: This work aims to fill the gap in the present knowledge about the structure of pectin from Opuntia ficus-indica. The water-soluble pectin (WSP) fraction, extracted with the Microwave Assisted Extraction (MAE), was further deproteinated (dWSP) and ... ...

Abstract	This work aims to fill the gap in the present knowledge about the structure of pectin from Opuntia ficus-indica. The water-soluble pectin (WSP) fraction, extracted with the Microwave Assisted Extraction (MAE), was further deproteinated (dWSP) and analyzed through several biophysical and biochemical techniques. HPSEC, light scattering and FTIR data showed that dWSP is low methylated high molecular weight pectin. The biochemical structure of dWSP, after methanolysis, silylation, carboxyl reduction showed that dWSP belongs to rhamnogalacturonan I class. Then, dWSP was heat-modified (HM) to obtain small-molecular weight deproteinated fraction (HM-dWSP). Both species, dWSP and HM-dWSP, were tested in LAN5 and NIH 3T3 model cells to study their biological effect. Results indicated that both dWSP and HM-dWSP exerted cytotoxic activity affecting selectively LAN5 cancer cells, without any effect on NIH 3T3 normal cells.
MeSH term(s)	Animals ; Antineoplastic Agents, Phytogenic/chemistry ; Antineoplastic Agents, Phytogenic/isolation & purification ; Antineoplastic Agents, Phytogenic/pharmacology ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Mice ; NIH 3T3 Cells ; Opuntia/chemistry ; Pectins/chemistry ; Pectins/isolation & purification ; Pectins/pharmacology ; Solubility ; Structure-Activity Relationship ; Water/chemistry
Chemical Substances	Antineoplastic Agents, Phytogenic ; Pectins ; Water (059QF0KO0R) ; pectin (89NA02M4RX)
Language	English
Publishing date	2018-06-30
Publishing country	England
Document type	Journal Article
ZDB-ID	208884-8
ISSN	1873-3700 ; 0031-9422
ISSN (online)	1873-3700
ISSN	0031-9422
DOI	10.1016/j.phytochem.2018.06.015
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Article ; Online: Exploring the anticancer potential of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives: the effect on apoptosis induction, cell cycle and proliferation.

Mingoia, Francesco / Di Sano, Caterina / Di Blasi, Francesco / Fazzari, Marco / Martorana, Annamaria / Almerico, Anna Maria / Lauria, Antonino

European journal of medicinal chemistry

2013 Volume 64, Page(s) 345–356

Abstract: In order to investigate their anticancer potential, four new pyrazolo[1,2-a]benzo[1,2,3,4]tetrazinone derivatives, designed through the chemometric protocol VLAK, and three of the most active compounds of the previous series have been evaluated on some ... ...

Abstract	In order to investigate their anticancer potential, four new pyrazolo[1,2-a]benzo[1,2,3,4]tetrazinone derivatives, designed through the chemometric protocol VLAK, and three of the most active compounds of the previous series have been evaluated on some cellular events including proliferation, apoptosis induction, and cell cycle. The NCI one dose (10 μM) screening revealed that the 8,9-di-methyl derivative showed activity against Leukemia (CCRF-CEM) and Colon cancer cell line (COLO 205), reaching 81% and 45% of growth inhibition (GI), respectively. Replacement of the two methyl groups with two chlorine atoms maintained the activity toward Leukemia cell (CCRF-CEM, GI 77%) and selectively enhanced the activity against COLO 205 attaining a LD50 in the μM range and against SW-620 a GI of 77%. Interestingly, an appreciable growth inhibition of 47% against therapeutically "refractory" Non-Small Cell Lung Cancer (NCI-H522) was observed. Moreover, the apoptosis induction, based on mitochondrial membrane depolarization, was found in the range EC50 3-5 μM on HeLa cell, evidencing a well defined relationship with the related in vitro cell growth inhibitory assays (MTT) performed against other selected tumor cell lines not included in the NCI tumor panel (HeLa, cervix; H292, lung; LAN-5, CNS; CaCo-2, colon; 16HBE, normal human cell lung) and against MCF-7 tumor cell line (breast). Only for the most active compounds, further cell cycle tests on HeLa displayed a cell arrest on S phase. Thus, a promising new class of anticancer candidates, acting as valuable apoptotic inductors, is proposed.
MeSH term(s)	Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Apoptosis/drug effects ; Cell Cycle/drug effects ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; HeLa Cells ; Heterocyclic Compounds, 3-Ring/chemical synthesis ; Heterocyclic Compounds, 3-Ring/chemistry ; Heterocyclic Compounds, 3-Ring/pharmacology ; Humans ; Molecular Structure ; Structure-Activity Relationship
Chemical Substances	Antineoplastic Agents ; Heterocyclic Compounds, 3-Ring
Language	English
Publishing date	2013-06
Publishing country	France
Document type	Journal Article ; Research Support, Non-U.S. Gov't
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.2013.03.046
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