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Computational methods for the design of potent aromatase inhibitors

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Pages 395-409 | Published online: 04 Feb 2013

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Angelo Spinello, Ida Ritacco & Alessandra Magistrato. (2019) Recent advances in computational design of potent aromatase inhibitors: open-eye on endocrine-resistant breast cancers. Expert Opinion on Drug Discovery 14:10, pages 1065-1076.
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Ali Abdelkrim, Abdelkrim Bouramoul, Imene Zenbout & Said Brahimi. (2023) Evaluating the Effectiveness of Machine Learning Models for Classifying Chemical Inhibitors: A Case Study of Aromatase Inhibitors and Pubchem's Molecular Fingerprint Descriptors. Evaluating the Effectiveness of Machine Learning Models for Classifying Chemical Inhibitors: A Case Study of Aromatase Inhibitors and Pubchem's Molecular Fingerprint Descriptors.
Fatemeh Bamdad, Hossein Farrokhpour, Mahmud Ashrafizaadeh & Bijan Najafi. (2022) Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity. Biochimica et Biophysica Acta (BBA) - General Subjects 1866:5, pages 130111.
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Marialuigia Fantacuzzi, Marialucia Gallorini, Nicola Gambacorta, Alessandra Ammazzalorso, Zeineb Aturki, Marwa Balaha, Simone Carradori, Letizia Giampietro, Cristina Maccallini, Amelia Cataldi, Orazio Nicolotti, Rosa Amoroso & Barbara De Filippis. (2021) Design, Synthesis and Biological Evaluation of Aromatase Inhibitors Based on Sulfonates and Sulfonamides of Resveratrol. Pharmaceuticals 14:10, pages 984.
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Derya Osmaniye, Şennur Görgülü, Begüm Nurpelin Sağlık, Serkan Levent, Yusuf Özkay & Zafer Asım Kaplancıklı. (2021) Design, synthesis, in vitro and in silico studies of some novel thiazole-dihydrofuran derivatives as aromatase inhibitors. Bioorganic Chemistry 114, pages 105123.
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Alessandra Ammazzalorso, Marialucia Gallorini, Marialuigia Fantacuzzi, Nicola Gambacorta, Barbara De Filippis, Letizia Giampietro, Cristina Maccallini, Orazio Nicolotti, Amelia Cataldi & Rosa Amoroso. (2021) Design, synthesis and biological evaluation of imidazole and triazole-based carbamates as novel aromatase inhibitors. European Journal of Medicinal Chemistry 211, pages 113115.
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Muhamad Mustafa, Ahmed El-Kardocy & Yaser A Mostafa. (2021) Development of new hetero-steroid hybrids with antiproliferative activity against MCF-7 breast cancer cells. Monatshefte für Chemie - Chemical Monthly 152:1, pages 137-149.
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Nilanjan Adhikari, Sandip Kumar Baidya & Tarun Jha. (2020) Effective anti-aromatase therapy to battle against estrogen-mediated breast cancer: Comparative SAR/QSAR assessment on steroidal aromatase inhibitors. European Journal of Medicinal Chemistry 208, pages 112845.
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Mebarka OUASSAF, Salah BELAIDI, İmane BENBRAHİM, Houmam BELAİDİ & Samir CHTİTA. (2020) Quantitative Structure-Activity Relationships of 1.2.3 Triazole Derivatives as Aromatase Inhibition Activity. Turkish Computational and Theoretical Chemistry 4:1, pages 1-11.
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Jessica Caciolla, Angelo Spinello, Silvia Martini, Alessandra Bisi, Nadia Zaffaroni, Silvia Gobbi & Alessandra Magistrato. (2020) Targeting Orthosteric and Allosteric Pockets of Aromatase via Dual-Mode Novel Azole Inhibitors. ACS Medicinal Chemistry Letters 11:5, pages 732-739.
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Mariangela Garofalo, Giovanni Grazioso, Andrea Cavalli & Jacopo Sgrignani. (2020) How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs. Molecules 25:7, pages 1756.
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Ali Ramazani, Hamed Sadighian, Farideh Gouranlou & Sang W. Joo. (2020) Syntheses and Biological Activities of triazole-based Sulfonamides. Current Organic Chemistry 23:21, pages 2319-2349.
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Laxmi Banjare, Sant Kumar Verma, Akhlesh Kumar Jain & Suresh Thareja. (2019) Structure Guided Molecular Docking Assisted Alignment Dependent 3DQSAR Study on Steroidal Aromatase Inhibitors (SAIs) as Anti-breast Cancer Agents. Letters in Drug Design & Discovery 16:7, pages 808-817.
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Angelo Spinello, Silvia Martini, Federico Berti, Marzia Pennati, Matic Pavlin, Jacopo Sgrignani, Giovanni Grazioso, Giorgio Colombo, Nadia Zaffaroni & Alessandra Magistrato. (2019) Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer. European Journal of Medicinal Chemistry 168, pages 253-262.
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Zafer Sahin, Merve Ertas, Barkın Berk, Sevde Nur Biltekin, Leyla Yurttas & Seref Demirayak. (2018) Studies on non-steroidal inhibitors of aromatase enzyme; 4-(aryl/heteroaryl)-2-(pyrimidin-2-yl)thiazole derivatives. Bioorganic & Medicinal Chemistry 26:8, pages 1986-1995.
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Angela Stefanachi, Francesco Leonetti, Leonardo Pisani, Marco Catto & Angelo Carotti. (2018) Coumarin: A Natural, Privileged and Versatile Scaffold for Bioactive Compounds. Molecules 23:2, pages 250.
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Ratchanok Pingaew, Prasit Mandi, Veda Prachayasittikul, Supaluk Prachayasittikul, Somsak Ruchirawat & Virapong Prachayasittikul. (2018) Synthesis, molecular docking, and QSAR study of sulfonamide-based indoles as aromatase inhibitors. European Journal of Medicinal Chemistry 143, pages 1604-1615.
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Alessandra Magistrato, Jacopo Sgrignani, Rolf Krause & Andrea Cavalli. (2017) Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme. The Journal of Physical Chemistry Letters 8:9, pages 2036-2042.
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Debashis Ghosh, Jessica Lo & Chinaza Egbuta. (2016) Recent Progress in the Discovery of Next Generation Inhibitors of Aromatase from the Structure–Function Perspective. Journal of Medicinal Chemistry 59:11, pages 5131-5148.
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Jacopo Sgrignani, Marcella Iannuzzi & Alessandra Magistrato. (2015) Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations. Journal of Chemical Information and Modeling 55:10, pages 2218-2226.
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Ratchanok Pingaew, Veda Prachayasittikul, Prasit Mandi, Chanin Nantasenamat, Supaluk Prachayasittikul, Somsak Ruchirawat & Virapong Prachayasittikul. (2015) Synthesis and molecular docking of 1,2,3-triazole-based sulfonamides as aromatase inhibitors. Bioorganic & Medicinal Chemistry 23:13, pages 3472-3480.
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Wei Lv, Jinzhong Liu, Todd C. Skaar, David A. Flockhart & Mark Cushman. (2015) Design and Synthesis of Norendoxifen Analogues with Dual Aromatase Inhibitory and Estrogen Receptor Modulatory Activities. Journal of Medicinal Chemistry 58:6, pages 2623-2648.
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Apilak Worachartcheewan, Prasit Mandi, Virapong Prachayasittikul, Alla P. Toropova, Andrey A. Toropov & Chanin Nantasenamat. (2014) Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors. Chemometrics and Intelligent Laboratory Systems 138, pages 120-126.
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Jacopo Sgrignani, Marta Bon, Giorgio Colombo & Alessandra Magistrato. (2014) Computational Approaches Elucidate the Allosteric Mechanism of Human Aromatase Inhibition: A Novel Possible Route to Small-Molecule Regulation of CYP450s Activities?. Journal of Chemical Information and Modeling 54:10, pages 2856-2868.
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Angelo Danilo Favia, Orazio Nicolotti, Angela Stefanachi, Francesco Leonetti & Angelo Carotti. (2013) ChemInform Abstract: Computational Methods for the Design of Potent Aromatase Inhibitors. ChemInform 44:35.
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Elaine F. F. da Cunha, José E. Resende, Tanos C. C. Franca, Mateus Aquino Gonçalves, Felipe R. de Souza, Letícia Santos-Garcia & Teodorico C. Ramalho. (2013) Molecular Modeling Studies of Piperidine Derivatives as New Acetylcholinesterase Inhibitors against Neurodegenerative Diseases. Journal of Chemistry 2013, pages 1-7.
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