Works by Brogi, Simone

Results: 65

Editorial: Pharmacokinetics modeling in the Artificial Intelligence Era.

Published in:

2025

By:

Brogi, Simone;
Schyman, Patric;
Siramshetty, Vishal B.

Publication type:

Editorial

A virtual insight into mushroom secondary metabolites: 3D-QSAR, docking, pharmacophore-based analysis and molecular modeling to analyze their anti-breast cancer potential.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 9, p. 4512, doi. 10.1080/07391102.2024.2304137

By:

Shafiq, Nusrat;
Shakoor, Bushra;
Yaqoob, Nazia;
Parveen, Shagufta;
Brogi, Simone;
Mohammad Salamatullah, Ahmad;
Rashid, Maryam;
Bourhia, Mohammed

Publication type:

Article

Novel Antiviral Agents: Synthesis, Molecular Modelling Studies and Biological Investigation, 2nd Edition.

Published in:

Viruses (1999-4915), 2025, v. 17, n. 5, p. 601, doi. 10.3390/v17050601

By:

Brogi, Simone

Publication type:

Article

Editorial: Design and development of new therapeutics against infectious diseases using computational and experimental approaches.

Published in:

Frontiers in Cellular & Infection Microbiology, 2024, p. 1, doi. 10.3389/fcimb.2024.1453729

By:

Brogi, Simone;
Gupta, Parth Sarthi Sen;
Mishra, Yogendra Kumar

Publication type:

Article

Antitumor Activity and Multi-Target Mechanism of Phenolic Schiff Bases Bearing Methanesulfonamide Fragments: Cell Cycle Analysis and a Molecular Modeling Study.

Published in:

International Journal of Molecular Sciences, 2024, v. 25, n. 24, p. 13621, doi. 10.3390/ijms252413621

By:

Abdel-Aziz, Alaa A.-M.;
El-Azab, Adel S.;
Brogi, Simone;
Ayyad, Rezk R.;
Al-Suwaidan, Ibrahim A.;
Hefnawy, Mohamed

Publication type:

Article

Discovery of GPCR ligands for probing signal transduction pathways.

Published in:

Frontiers in Pharmacology, 2014, v. 5, p. 1, doi. 10.3389/fphar.2014.00255

By:

Brogi, Simone;
Tafi, Andrea;
Désaubry, Laurent;
Nebigil, Canan G.;
Pilc, Andrzej;
Granier, Sebastien;
Schmidhammer, Helmut

Publication type:

Article

Discovery and Cardioprotective Effects of the First Non-Peptide Agonists of the G Protein-Coupled Prokineticin Receptor-1.

Published in:

PLoS ONE, 2015, v. 10, n. 4, p. 1, doi. 10.1371/journal.pone.0121027

By:

Gasser, Adeline;
Brogi, Simone;
Urayama, Kyoji;
Nishi, Toshishide;
Kurose, Hitoshi;
Tafi, Andrea;
Ribeiro, Nigel;
Désaubry, Laurent;
Nebigil, Canan G.

Publication type:

Article

Dopamine D3 Receptor Antagonists as Potential Therapeutics for the Treatment of Neurological Diseases.

Published in:

Frontiers in Neuroscience, 2016, v. 10, p. 1, doi. 10.3389/fnins.2016.00451

By:

Maramai, Samuele;
Gemma, Sandra;
Brogi, Simone;
Campiani, Giuseppe;
Butini, Stefania;
Stark, Holger;
Brindisi, Margherita

Publication type:

Article

Cinnamic acids derived compounds with antileishmanial activity target Leishmania amazonensis arginase.

Published in:

Chemical Biology & Drug Design, 2019, v. 93, n. 2, p. 139, doi. 10.1111/cbdd.13391

By:

Silva, Edson Roberto;
Brogi, Simone;
Grillo, Alessandro;
Campiani, Giuseppe;
Gemma, Sandra;
Vieira, Paulo Cezar;
Maquiaveli, Claudia do Carmo

Publication type:

Article

Microbial Fermentation in Food and Beverage Industries: Innovations, Challenges, and Opportunities.

Published in:

Foods, 2025, v. 14, n. 1, p. 114, doi. 10.3390/foods14010114

By:

Praveen, Mallari;
Brogi, Simone

Publication type:

Article

Intermittent Fasting: Myths, Fakes and Truth on This Dietary Regimen Approach.

Published in:

Foods, 2024, v. 13, n. 13, p. 1960, doi. 10.3390/foods13131960

By:

Brogi, Simone;
Tabanelli, Rita;
Puca, Sara;
Calderone, Vincenzo

Publication type:

Article

Anti‐inflammatory and antiviral roles of hydrogen sulfide: Rationale for considering H<sub>2</sub>S donors in COVID‐19 therapy.

Published in:

British Journal of Pharmacology, 2020, v. 177, n. 21, p. 4931, doi. 10.1111/bph.15230

By:

Citi, Valentina;
Martelli, Alma;
Brancaleone, Vincenzo;
Brogi, Simone;
Gojon, Gabriel;
Montanaro, Rosangela;
Morales, Guillermo;
Testai, Lara;
Calderone, Vincenzo

Publication type:

Article

Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05270-0

By:

Kapoor, Neha;
Ghorai, Soma Mondal;
Khuswaha, Prem Kumar;
Bandichhor, Rakeshwar;
Brogi, Simone

Publication type:

Article

Development of Novel 1,3,4‐Trisubstituted Pyrazole Derivatives Bearing Sulfonamide Moiety as Anticancer Agents Targeting JNK Kinases.

Published in:

ChemistrySelect, 2024, v. 9, n. 40, p. 1, doi. 10.1002/slct.202403897

By:

Shams, Asmaa A.;
Abdel‐Maksoud, Mohammed S.;
Mohamed, Ahmed A. B.;
Brogi, Simone;
Moustafa, Mohamed A.;
El‐kerdawy, Mohamed M.

Publication type:

Article

Multi‐Technique Approach to Identify Potent Antimicrobial Agents from Calotropis procera: Insight into Pharmacophore Modeling, Molecular docking, MD simulation, and DFT Approaches.

Published in:

ChemistrySelect, 2024, v. 9, n. 3, p. 1, doi. 10.1002/slct.202303642

By:

Rashid, Maryam;
Sajjad, Neha;
Shafiq, Nusrat;
Parveen, Shagufta;
Khan, Rashid Ahmed;
Farooq, Ariba;
Shaha, Muhammad;
Dawoud, Turki M.;
Brogi, Simone;
Bourhia, Mohammed

Publication type:

Article

Design, synthesis, and biological investigation of oxadiazolyl, thiadiazolyl, and pyrimidinyl linked antipyrine derivatives as potential non-acidic anti-inflammatory agents.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2023, v. 38, n. 1, p. 1, doi. 10.1080/14756366.2022.2162511

By:

Al-Sanea, Mohammad M.;
Hamdi, Abdelrahman;
Brogi, Simone;
S. Tawfik, Samar;
Othman, Dina I. A.;
Elshal, Mahmoud;
Ur Rahman, Hidayat;
Parambi, Della G. T.;
M. Elbargisy, Rehab;
Selim, Samy;
Mostafa, Ehab M.;
Mohamed, Ahmed A. B.

Publication type:

Article

Targeting clinically-relevant metallo- β -lactamases: from high-throughput docking to broad-spectrum inhibitors.

Published in:

Journal of Enzyme Inhibition & Medicinal Chemistry, 2016, v. 31, p. 98, doi. 10.3109/14756366.2016.1172575

By:

Brindisi, Margherita;
Brogi, Simone;
Giovani, Simone;
Gemma, Sandra;
Lamponi, Stefania;
De Luca, Filomena;
Novellino, Ettore;
Campiani, Giuseppe;
Docquier, Jean-Denis;
Butini, Stefania

Publication type:

Article

Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking.

Published in:

Scientific Reports, 2015, p. 9705, doi. 10.1038/srep09705

By:

Brindisi, Margherita;
Brogi, Simone;
Vallone, Alessandra;
Butini, Stefania;
Gemma, Sandra;
Campiani, Giuseppe;
Relitti, Nicola;
Novellino, Ettore;
Colotti, Gianni;
Ilari, Andrea;
Angiulli, Gabriella;
Di Chiaro, Francesco;
Fiorillo, Annarita

Publication type:

Article

Combinatorial approaches for novel cardiovascular drug discovery: a review of the literature.

Published in:

Expert Opinion on Drug Discovery, 2022, v. 17, n. 10, p. 1111, doi. 10.1080/17460441.2022.2104247

By:

Brogi, Simone;
Tabanelli, Rita;
Calderone, Vincenzo

Publication type:

Article

Globospiramine Exhibits Inhibitory and Fungicidal Effects against Candida albicans via Apoptotic Mechanisms.

Published in:

Biomolecules (2218-273X), 2024, v. 14, n. 6, p. 610, doi. 10.3390/biom14060610

By:

Manzano, Joe Anthony H.;
Brogi, Simone;
Calderone, Vincenzo;
Macabeo, Allan Patrick G.;
Austriaco, Nicanor

Publication type:

Article

New Visions on Natural Products and Cancer Therapy: Autophagy and Related Regulatory Pathways.

Published in:

Cancers, 2022, v. 14, n. 23, p. 5839, doi. 10.3390/cancers14235839

By:

Martelli, Alma;
Omrani, Marzieh;
Zarghooni, Maryam;
Citi, Valentina;
Brogi, Simone;
Calderone, Vincenzo;
Sureda, Antoni;
Lorzadeh, Shahrokh;
da Silva Rosa, Simone C.;
Grabarek, Beniamin Oscar;
Staszkiewicz, Rafał;
Los, Marek J.;
Nabavi, Seyed Fazel;
Nabavi, Seyed Mohammad;
Mehrbod, Parvaneh;
Klionsky, Daniel J.;
Ghavami, Saeid

Publication type:

Article

Synthesis and biological investigation of peptidomimetic SARS‐CoV‐2 main protease inhibitors bearing quinoline‐based heterocycles at P<sub>3</sub>.

Published in:

Archiv der Pharmazie, 2025, v. 358, n. 1, p. 1, doi. 10.1002/ardp.202400812

By:

Rossi, Sara;
Deidda, Graziano;
Fiaschi, Lia;
Ibba, Roberta;
Pieroni, Mariachiara;
Dichiara, Maria;
Carullo, Gabriele;
Butini, Stefania;
Ramunno, Anna;
Brogi, Simone;
Lolicato, Marco;
Arrigoni, Cristina;
Cabella, Noemi;
Bavagnoli, Laura;
Maga, Giovanni;
Varasi, Ilenia;
Biba, Camilla;
Vicenti, Ilaria;
Gemma, Sandra;
Crespan, Emmanuele

Publication type:

Article

Development of Quinazolinone Derivatives as Modulators of Virulence Factors of Pseudomonas aeruginosa Cystic Fibrosis Strains.

Published in:

Molecules, 2023, v. 28, n. 18, p. 6535, doi. 10.3390/molecules28186535

By:

Carullo, Gabriele;
Di Bonaventura, Giovanni;
Rossi, Sara;
Lupetti, Veronica;
Tudino, Valeria;
Brogi, Simone;
Butini, Stefania;
Campiani, Giuseppe;
Gemma, Sandra;
Pompilio, Arianna

Publication type:

Article

Identification of Sesamin from Sesamum indicum as a Potent Antifungal Agent Using an Integrated in Silico and Biological Screening Platform.

Published in:

Molecules, 2023, v. 28, n. 12, p. 4658, doi. 10.3390/molecules28124658

By:

Wadhwa, Khushbu;
Kaur, Hardeep;
Kapoor, Neha;
Brogi, Simone

Publication type:

Article

Covalent Reversible Inhibitors of Cysteine Proteases Containing the Nitrile Warhead: Recent Advancement in the Field of Viral and Parasitic Diseases.

Published in:

Molecules, 2022, v. 27, n. 8, p. N.PAG, doi. 10.3390/molecules27082561

By:

Brogi, Simone;
Ibba, Roberta;
Rossi, Sara;
Butini, Stefania;
Calderone, Vincenzo;
Gemma, Sandra;
Campiani, Giuseppe

Publication type:

Article

Cinnamides Target Leishmania amazonensis Arginase Selectively.

Published in:

Molecules, 2020, v. 25, n. 22, p. 5271, doi. 10.3390/molecules25225271

By:

da Silva, Edson Roberto;
Come, Júlio Abel Alfredo dos Santos Simone;
Brogi, Simone;
Calderone, Vincenzo;
Chemi, Giulia;
Campiani, Giuseppe;
Oliveira, Trícia Maria Ferrreira de Sousa;
Pham, Thanh-Nhat;
Pudlo, Marc;
Girard, Corine;
Maquiaveli, Claudia do Carmo

Publication type:

Article

Computer-Driven Development of an in Silico Tool for Finding Selective Histone Deacetylase 1 Inhibitors.

Published in:

Molecules, 2020, v. 25, n. 8, p. 1952, doi. 10.3390/molecules25081952

By:

Sirous, Hajar;
Campiani, Giuseppe;
Brogi, Simone;
Calderone, Vincenzo;
Chemi, Giulia;
Tutone, Marco;
Almerico, Anna Maria

Publication type:

Article

A Repurposing Approach for Uncovering the Anti-Tubercular Activity of FDA-Approved Drugs with Potential Multi-Targeting Profiles.

Published in:

Molecules, 2019, v. 24, n. 23, p. 4373, doi. 10.3390/molecules24234373

By:

Battah, Basem;
Chemi, Giulia;
Butini, Stefania;
Campiani, Giuseppe;
Brogi, Simone;
Delogu, Giovanni;
Gemma, Sandra;
Castagnolo, Daniele

Publication type:

Article

Computational Approaches for Drug Discovery.

Published in:

2019

By:

Brogi, Simone

Publication type:

Editorial

Computational Investigation of Bisphosphate Inhibitors of 3-Deoxy-d-manno-octulosonate 8-phosphate Synthase.

Published in:

Molecules, 2019, v. 24, n. 13, p. 2370, doi. 10.3390/molecules24132370

By:

Araújo, Jéssica de Oliveira;
dos Santos, Alberto Monteiro;
Lameira, Jerônimo;
Alves, Cláudio Nahum;
Lima, Anderson Henrique;
Brogi, Simone

Publication type:

Article

In Silico Evaluation of Ibuprofen and Two Benzoylpropionic Acid Derivatives with Potential Anti-Inflammatory Activity.

Published in:

Molecules, 2019, v. 24, n. 8, p. 1476, doi. 10.3390/molecules24081476

By:

Bittencourt, José A. H. M.;
Neto, Moysés F. A.;
Lacerda, Pedro S.;
Bittencourt, Renata C. V. S.;
Silva, Rai C.;
Lobato, Cleison C.;
Silva, Luciane B.;
Leite, Franco H. A.;
Zuliani, Juliana P.;
Rosa, Joaquín M. C.;
Borges, Rosivaldo S.;
Santos, Cleydson B. R.;
Brogi, Simone

Publication type:

Article

Novel Approach for the Search for Chemical Scaffolds with Activity at Both Acetylcholinesterase and the α7 Nicotinic Acetylcholine Receptor: A Perspective on Scaffolds with Dual Activity for the Treatment of Neurodegenerative Disorders.

Published in:

Molecules, 2019, v. 24, n. 3, p. 446, doi. 10.3390/molecules24030446

By:

Kowal, Natalia M.;
Indurthi, Dinesh C.;
Ahring, Philip K.;
Chebib, Mary;
Olafsdottir, Elin S.;
Balle, Thomas;
Brogi, Simone

Publication type:

Article

Toward of Safer Phenylbutazone Derivatives by Exploration of Toxicity Mechanism.

Published in:

Molecules, 2019, v. 24, n. 1, p. 143, doi. 10.3390/molecules24010143

By:

Borges, Rosivaldo S.;
Palheta, Ivanete C.;
Ota, Sirlene S. B.;
Morais, Roberto B.;
Barros, Valéria A.;
Ramos, Ryan S.;
Silva, Rai C.;
Costa, Josivan da S.;
Silva, Carlos H. T. P.;
Campos, Joaquín M.;
Santos, Cleydson B. R.;
Brogi, Simone

Publication type:

Article

Activity Landscape and Molecular Modeling to Explore the SAR of Dual Epigenetic Inhibitors: A Focus on G9a and DNMT1.

Published in:

Molecules, 2018, v. 23, n. 12, p. 3282, doi. 10.3390/molecules23123282

By:

López-López, Edgar;
Prieto-Martínez, Fernando D.;
Medina-Franco, José L.;
Brogi, Simone

Publication type:

Article

Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity.

Published in:

Molecules, 2018, v. 23, n. 12, p. 3166, doi. 10.3390/molecules23123166

By:

Flores-Sumoza, Máryury;
Alcázar, Jackson J.;
Márquez, Edgar;
Mora, José R.;
Lezama, Jesús;
Puello, Esneyder;
Brogi, Simone

Publication type:

Article

On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition.

Published in:

Molecules, 2018, v. 23, n. 12, p. 3058, doi. 10.3390/molecules23123058

By:

Dellafiora, Luca;
Galaverna, Gianni;
Cruciani, Gabriele;
Dall'Asta, Chiara;
Bruni, Renato;
Brogi, Simone

Publication type:

Article

Virtual Screening, Biological Evaluation, and 3D-QSAR Studies of New HIV-1 Entry Inhibitors That Function via the CD4 Primary Receptor.

Published in:

Molecules, 2018, v. 23, n. 11, p. 3036, doi. 10.3390/molecules23113036

By:

Zhang, Chaozai;
Zhang, Huijun;
Huang, Lina S.;
Zhu, Siyu;
Xu, Yan;
Zhang, Xing-Quan;
Schooley, Robert T.;
Yang, Xiaohong;
Huang, Ziwei;
An, Jing;
Brogi, Simone

Publication type:

Article

In Vitro and In Silico Analyses of New Cinnamid and Rosmarinic Acid-Derived Compounds Biosynthesized in Escherichia coli as Leishmania amazonensis Arginase Inhibitors.

Published in:

Pathogens, 2022, v. 11, n. 9, p. N.PAG, doi. 10.3390/pathogens11091020

By:

Come, Julio Abel Alfredo dos Santos Simone;
Zhuang, Yibin;
Li, Tianzhen;
Brogi, Simone;
Gemma, Sandra;
Liu, Tao;
da Silva, Edson Roberto

Publication type:

Article

Off‐target ACE2 ligands: Possible therapeutic option for CoVid‐19?

Published in:

British Journal of Clinical Pharmacology, 2020, v. 86, n. 6, p. 1178, doi. 10.1111/bcp.14343

By:

Brogi, Simone;
Calderone, Vincenzo

Publication type:

Article

Carotenoid Interactions with PCSK9: Exploring Novel Cholesterol-Lowering Strategies.

Published in:

Pharmaceuticals (14248247), 2024, v. 17, n. 12, p. 1597, doi. 10.3390/ph17121597

By:

Medoro, Alessandro;
Scapagnini, Giovanni;
Brogi, Simone;
Jafar, Tassadaq Hussain;
Trung, Truong Tan;
Saso, Luciano;
Davinelli, Sergio

Publication type:

Article

Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel SARS-CoV-2 NSP3 Mac1 Domain Inhibitors.

Published in:

Viruses (1999-4915), 2023, v. 15, n. 12, p. 2291, doi. 10.3390/v15122291

By:

Yazdani, Behnaz;
Sirous, Hajar;
Brogi, Simone;
Calderone, Vincenzo

Publication type:

Article

Novel Antiviral Agents: Synthesis, Molecular Modelling Studies and Biological Investigation.

Published in:

Viruses (1999-4915), 2023, v. 15, n. 10, p. 2042, doi. 10.3390/v15102042

By:

Brogi, Simone

Publication type:

Article

Globospiramine from Voacanga globosa Exerts Robust Cytotoxic and Antiproliferative Activities on Cancer Cells by Inducing Caspase-Dependent Apoptosis in A549 Cells and Inhibiting MAPK14 (p38α): In Vitro and Computational Investigations.

Published in:

Cells (2073-4409), 2024, v. 13, n. 9, p. 772, doi. 10.3390/cells13090772

By:

Manzano, Joe Anthony H.;
Abellanosa, Elian Angelo;
Aguilar, Jose Paolo;
Brogi, Simone;
Yen, Chia-Hung;
Macabeo, Allan Patrick G.;
Austriaco, Nicanor

Publication type:

Article

Disease-Modifying Anti-Alzheimer's Drugs: Inhibitors of Human Cholinesterases Interfering with β-Amyloid Aggregation.

Published in:

CNS Neuroscience & Therapeutics, 2014, v. 20, n. 7, p. 624, doi. 10.1111/cns.12290

By:

Brogi, Simone;
Butini, Stefania;
Maramai, Samuele;
Colombo, Raffaella;
Verga, Laura;
Lanni, Cristina;
De Lorenzi, Ersilia;
Lamponi, Stefania;
Andreassi, Marco;
Bartolini, Manuela;
Andrisano, Vincenza;
Novellino, Ettore;
Campiani, Giuseppe;
Brindisi, Margherita;
Gemma, Sandra

Publication type:

Article

Targeting Opioid Receptors in Addiction and Drug Withdrawal: Where Are We Going?

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 13, p. 10888, doi. 10.3390/ijms241310888

By:

Tabanelli, Rita;
Brogi, Simone;
Calderone, Vincenzo

Publication type:

Article

Disruption of Irisin Dimerization by FDA-Approved Drugs: A Computational Repurposing Approach for the Potential Treatment of Lipodystrophy Syndromes.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 8, p. 7578, doi. 10.3390/ijms24087578

By:

Flori, Lorenzo;
Brogi, Simone;
Sirous, Hajar;
Calderone, Vincenzo

Publication type:

Article

Resveratrol-like Compounds as SIRT1 Activators.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 23, p. 15105, doi. 10.3390/ijms232315105

By:

Ciccone, Lidia;
Piragine, Eugenia;
Brogi, Simone;
Camodeca, Caterina;
Fucci, Raffaele;
Calderone, Vincenzo;
Nencetti, Susanna;
Martelli, Alma;
Orlandini, Elisabetta

Publication type:

Article

Characterization of stenocephol from Seriphidium stenocephalum as potent HepG2 cell growth and glycogen phosphorylase inhibitor.

Published in:

Natural Product Research, 2023, v. 37, n. 11, p. 1822, doi. 10.1080/14786419.2022.2117177

By:

Shafiq, Nusrat;
Arshad, Uzma;
Brogi, Simone;
Rashid, Maryam;
Rafiq, Naila;
Parveen, Shagufta

Publication type:

Article

Improving Curcumin Bioavailability: Current Strategies and Future Perspectives.

Published in:

Pharmaceutics, 2021, v. 13, n. 10, p. 1715, doi. 10.3390/pharmaceutics13101715

By:

Tabanelli, Rita;
Brogi, Simone;
Calderone, Vincenzo

Publication type:

Article

The Citrus Flavonoid Naringenin Protects the Myocardium from Ageing-Dependent Dysfunction: Potential Role of SIRT1.

Published in:

Oxidative Medicine & Cellular Longevity, 2020, p. 1, doi. 10.1155/2020/4650207

By:

Testai, Lara;
Piragine, Eugenia;
Piano, Ilaria;
Flori, Lorenzo;
Da Pozzo, Eleonora;
Miragliotta, Vincenzo;
Pirone, Andrea;
Citi, Valentina;
Di Cesare Mannelli, Lorenzo;
Brogi, Simone;
Carpi, Sara;
Martelli, Alma;
Nieri, Paola;
Martini, Claudia;
Ghelardini, Carla;
Gargini, Claudia;
Calderone, Vincenzo

Publication type:

Article