Search Results - "Molecular Modelling"

Design, synthesis and biological activity of selective hCAs inhibitors based on 2-(benzylsulfinyl)benzoic acid scaffold by Giulia Rotondi, Paolo Guglielmi, Simone Carradori, Daniela Secci, Celeste De Monte, Barbara De Filippis, Cristina Maccallini, Rosa Amoroso, Roberto Cirilli, Atilla Akdemir, Andrea Angeli, Claudiu T. Supuran

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Discovery of small molecule inhibitors of Leishmania braziliensis Hsp90 chaperone by Fernanda A. H. Batista, Sérgio L. Ramos, Giusy Tassone, Andrei Leitão, Carlos A. Montanari, Maurizio Botta, Mattia Mori, Júlio C. Borges

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Structure activity relationship studies on Amb639752: toward the identification of a common pharmacophoric structure for DGKα inhibitors by Suresh Velnati, Alberto Massarotti, Annamaria Antona, Maria Talmon, Luigia Grazia Fresu, Alessandra Silvia Galetto, Daniela Capello, Alessandra Bertoni, Valentina Mercalli, Andrea Graziani, Gian Cesare Tron, Gianluca Baldanzi

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Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines by Olga Cruz-López, Matilde Ner, Francho Nerín-Fonz, Yaiza Jiménez-Martínez, David Araripe, Juan A. Marchal, Houria Boulaiz, Hugo Gutiérrez-, Joaquín M. Campos, Ana Conejo-García

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Prediction of potential drug interactions between repurposed COVID-19 and antitubercular drugs: an integrational approach of drug information software and computational techniques... by Levin Thomas, Sumit Raosaheb Birangal, Rajdeep Ray, Sonal Sekhar Miraj, Murali Munisamy, Muralidhar Varma, Chidananda Sanju S.V, Mithu Banerjee, Gautham G. Shenoy, Mahadev Rao

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4-(3-Nitrophenyl)thiazol-2-ylhydrazone derivatives as antioxidants and selective hMAO-B inhibitors: synthesis, biological activity and computational analysis by Daniela Secci, Simone Carradori, Anél Petzer, Paolo Guglielmi, Melissa D'Ascenzio, Paola Chimenti, Donatella Bagetta, Stefano Alcaro, Gokhan Zengin, Jacobus P. Petzer, Francesco Ortuso

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Synthesis and biological evaluation of ortho-phenyl phenylhydroxamic acids containing phenothiazine with improved selectivity for class IIa histone deacetylases by Kai-Cheng Hsu, Yun-Yi Huang, Jung-Chun Chu, Yu-Wen Huang, Jing-Lan Hu, Tony Eight Lin, Shih-Chung Yen, Jing-Ru Weng, Wei-Jan Huang

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New InhA Inhibitors Based on Expanded Triclosan and <i>Di</i>-Triclosan Analogues to Develop a New Treatment for Tuberculosis by Sarentha Chetty, Tom Armstrong, Shalu Sharma Kharkwal, William C. Drewe, Cristina I. De Matteis, Dimitrios Evangelopoulos, Sanjib Bhakta, Neil R. Thomas

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The clickable activity-based probe of anti-apoptotic calenduloside E by Yu Tian, Shan Wang, Hai Shang, Wen-Qian Wang, Bao-Qi Wang, Xi Zhang, Xu-Dong Xu, Gui-Bo Sun, Xiao-Bo Sun

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Molecular design, synthesis and biological evaluation of novel 1,2,5-trisubstituted benzimidazole derivatives as cytotoxic agents endowed with ABCB1 inhibitory action to overcome m... by Abeer H. A. Abdelhafiz, Rabah A. T. Serya, Deena S. Lasheen, Nessa Wang, Mansour Sobeh, Michael Wink, Khaled A. M. Abouzid

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1st Joint European Conference on Therapeutic Targets and Medicinal Chemistry (TTMC 2015) by Marc Le Borgne, Samer Haidar, Olivier Duval, Bernhard Wünsch, Joachim Jose

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Structural Modeling of Wild and Mutant Forms of Human Plasma Platelet Activating Factor-Acetyl Hydrolase Enzyme by Khan MI, Hariprasad G

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Novel thiazolidinone-containing compounds, without the well-known sulphonamide zinc-binding group acting as human carbonic anhydrase IX inhibitors by Özlen Güzel-Akdemir, Andrea Angeli, Kübra Demir, Claudiu T. Supuran, Atilla Akdemir

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An Evaluation of the Potential of NMR Spectroscopy and Computational Modelling Methods to Inform Biopharmaceutical Formulations by Akash Pandya, Mark J. Howard, Mire Zloh, Paul A. Dalby

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Synthesis and structure-activity relationships for some novel diflapolin derivatives with benzimidazole subunit by Lisa Vieider, Eva Zoeller, Erik Romp, Martin Schoenthaler, Victor Hernández-Olmos, Veronika Temml, Thomas Hasenoehrl, Daniela Schuster, Oliver Werz, Ulrike Garscha, Barbara Matuszczak

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Tetrahydroquinazole-based secondary sulphonamides as carbonic anhydrase inhibitors: synthesis, biological evaluation against isoforms I, II, IV, and IX, and computational studies by Emma Baglini, Rahul Ravichandran, Emanuela Berrino, Silvia Salerno, Elisabetta Barresi, Anna Maria Marini, Monica Viviano, Sabrina Castellano, Federico Da Settimo, Claudiu T. Supuran, Sandro Cosconati, Sabrina Taliani

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Multiscale physics-based in silico modelling of nanocarrier-assisted intravascular drug delivery by Nicolae-Viorel Buchete, Nicolae-Viorel Buchete, Iwona Cicha, Sutapa Dutta, Sutapa Dutta, Panagiotis Neofytou

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Computer-aided design and synthesis of 3-carbonyl-5-phenyl-1H-pyrazole as highly selective and potent BRAFV600E and CRAF inhibitor by Jinwoong Kim, Byeongha Choi, Daseul Im, Hoyong Jung, Hyungwoo Moon, Waqar Aman, Jung-Mi Hah

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Synthesis and biological activity evaluation of 3-(hetero) arylideneindolin-2-ones as potential c-Src inhibitors by Salvatore Princiotto, Loana Musso, Fabrizio Manetti, Valentina Marcellini, Giovanni Maga, Emmanuele Crespan, Cecilia Perini, Nadia Zaffaroni, Giovanni Luca Beretta, Sabrina Dallavalle

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A new era for the design of TRPV1 antagonists and agonists with the use of structural information and molecular docking of capsaicin-like compounds by Julio Caballero

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