Ngā hua rapu - "Molecular Modelling"

Design, synthesis and antitumor evaluation of novel pyrazolo[3,4-d]pyrimidines incorporating different amino acid conjugates as potential DHFR inhibitors mā Ibrahim M. Salem, Samia M. Mostafa, Ismail Salama, Osama I. El-Sabbagh, Wael A. H. Hegazy, Tarek S. Ibrahim

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Analogues of 2'-hydroxychalcone with modified C4-substituents as the inhibitors against human acetylcholinesterase mā Sri Devi Sukumaran, Shah Bakhtiar Nasir, Jia Ti Tee, Michael J. C. Buckle, Rozana Othman, Noorsaadah Abd. Rahman, Vannajan Sanghiran Lee, Syed Nasir Abbas Bukhari, Chin Fei Chee

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Click chemistry based synthesis, cytotoxic activity and molecular docking of novel triazole-thienopyrimidine hybrid glycosides targeting EGFR mā Reham R. Khattab, Asma K. Alshamari, Allam A. Hassan, Hussein H. Elganzory, Wael A. El-Sayed, Hanem M. Awad, Eman S. Nossier, Nasser A. Hassan

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Dammarane triterpenes targeting α-synuclein: biological activity and evaluation of binding sites by molecular docking mā Alberto Cornejo, Julio Caballero, Mario Simirgiotis, Vanessa Torres, Luisa Sánchez, Nicolás Díaz, Marcela Guimaraes, Marcos Hernández, Carlos Areche, Sergio Alfaro, Leonardo Caballero, Francisco Melo

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Carbonic anhydrase activation profile of indole-based derivatives mā Elisabetta Barresi, Rahul Ravichandran, Lorenzo Germelli, Andrea Angeli, Emma Baglini, Silvia Salerno, Anna Maria Marini, Barbara Costa, Eleonora Da Pozzo, Claudia Martini, Federico Da Settimo, Claudiu Supuran, Sandro Cosconati, Sabrina Taliani

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Binding investigation and preliminary optimisation of the 3-amino-1,2,4-triazin-5(2H)-one core for the development of new Fyn inhibitors mā Giulio Poli, Margherita Lapillo, Carlotta Granchi, Jessica Caciolla, Nayla Mouawad, Isabella Caligiuri, Flavio Rizzolio, Thierry Langer, Filippo Minutolo, Tiziano Tuccinardi

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Novel insights on saccharin- and acesulfame-based carbonic anhydrase inhibitors: design, synthesis, modelling investigations and biological activity evaluation mā Paolo Guglielmi, Giulia Rotondi, Daniela Secci, Andrea Angeli, Paola Chimenti, Alessio Nocentini, Alessandro Bonardi, Paola Gratteri, Simone Carradori, Claudiu T. Supuran

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On the Absolute Stereochemistry of Tolterodine: A Circular Dichroism Study mā Marcin Górecki, Valerio Zullo, Anna Iuliano, Gennaro Pescitelli

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Computationally driven discovery of phenyl(piperazin-1-yl)methanone derivatives as reversible monoacylglycerol lipase (MAGL) inhibitors mā Giulio Poli, Margherita Lapillo, Vibhu Jha, Nayla Mouawad, Isabella Caligiuri, Marco Macchia, Filippo Minutolo, Flavio Rizzolio, Tiziano Tuccinardi, Carlotta Granchi

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Structure-guided discovery of novel dUTPase inhibitors with anti-Nocardia activity by computational design mā Zhi-Zheng Wang, Jun Weng, Jing Qi, Xin-Xin Fu, Ban-Bin Xing, Yang Hu, Chun-Hsiang Huang, Chin-Yu Chen, Zigong Wei

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New horizons in drug discovery of lymphocyte-specific protein tyrosine kinase (Lck) inhibitors: a decade review (2011-2021) focussing on structure-activity relationship (SAR) and d... mā Ahmed Elkamhawy, Eslam M. H. Ali, Kyeong Lee

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Synthesis and pharmacological evaluation of novel isoquinoline N-sulphonylhydrazones designed as ROCK inhibitors mā Ramon Guerra de Oliveira, Fabiana Sélos Guerra, Cláudia dos Santos Mermelstein, Patrícia Dias Fernandes, Isadora Tairinne de Sena Bastos, Fanny Nascimento Costa, Regina Cely Rodrigues Barroso, Fabio Furlan Ferreira, Carlos Alberto Manssour Fraga

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Synthesis, Molecular Docking and Anticancer Activity of Novel 1,3-Thiazolidin-4-Ones mā Ramesh Sawant, Jyoti Wadekar, Rushikesh Ukirde, Ganesh Barkade

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Chemical, computational and functional insights into the chemical stability of the Hedgehog pathway inhibitor GANT61 mā Andrea Calcaterra, Valentina Iovine, Bruno Botta, Deborah Quaglio, Ilaria D'Acquarica, Alessia Ciogli, Antonia Iazzetti, Romina Alfonsi, Ludovica Lospinoso Severini, Paola Infante, Lucia Di Marcotullio, Mattia Mori, Francesca Ghirga

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Synthesis, X-ray diffraction analysis, quantum chemical studies and α-amylase inhibition of probenecid derived S-alkylphthalimide-oxadiazole-benzenesulfonamide hybrids mā Bilal Ahmad Khan, Syeda Shamila Hamdani, Muhammad Naeem Ahmed, Shahid Hameed, Muhammad Ashfaq, Ahmed M. Shawky, Mahmoud A. A. Ibrahim, Peter A. Sidhom

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Design and synthesis of novel quinazolinones conjugated ibuprofen, indole acetamide, or thioacetohydrazide as selective COX-2 inhibitors: anti-inflammatory, analgesic and anticance... mā Asmaa Sakr, Samar Rezq, Samy M. Ibrahim, Eman Soliman, Mohamed M. Baraka, Damian G. Romero, Hend Kothayer

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A click chemistry approach to pleuromutilin derivatives, evaluation of anti-MRSA activity and elucidation of binding mode by surface plasmon resonance and molecular docking mā Zhe Zhang, Zhao-Sheng Zhang, Xiao Wang, Gao-Lei Xi, Zhen Jin, You-Zhi Tang

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Inhibition of Pneumolysin Cytotoxicity by Hydrolysable Tannins mā Santeri Maatsola, Sami Kurkinen, Marica T. Engström, Thomas K. M. Nyholm, Olli Pentikäinen, Juha-Pekka Salminen, Sauli Haataja

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Discovery of benzamide-hydroxypyridinone hybrids as potent multi-targeting agents for the treatment of Alzheimer's disease mā Xiaoying Jiang, Jianan Guo, Changjun Zhang, Jinping Gu, Tao Zhou, Renren Bai, Yuanyuan Xie

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Flustramine Q, a Novel Marine Origin Acetylcholinesterase Inhibitor from <i>Flustra foliacea</i> mā Natalia M. Kowal, Xiaxia Di, Sesselja Omarsdottir, Elin S. Olafsdottir

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