Search Results - "Molecular modelling"

Development of iminosugar-based glycosidase inhibitors as drug candidates for SARS-CoV-2 virus via molecular modelling and in vitro studies by Zorana Ferjancic, Filip Bihelovic, Bojan Vulovic, Radomir Matovic, Milena Trmcic, Aleksandar Jankovic, Milos Pavlovic, Filip Djurkovic, Radivoje Prodanovic, Aleksandra Djurdjevic Djelmas, Nevena Kalicanin, Mario Zlatovic, Dusan Sladic, Thomas Vallet, Marco Vignuzzi, Radomir N. Saicic

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Probing Allosteric Hsp70 Inhibitors by Molecular Modelling Studies to Expedite the Development of Novel Combined F508del CFTR Modulators by Roberto Sabbadini, Emanuela Pesce, Alice Parodi, Eleonora Mustorgi, Santina Bruzzone, Nicoletta Pedemonte, Monica Casale, Enrico Millo, Elena Cichero

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Discovery of novel isoflavone derivatives as AChE/BuChE dual-targeted inhibitors: synthesis, biological evaluation and molecular modelling by Bo Feng, Xinpeng Li, Jie Xia, Song Wu

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2-Arylquinolines as novel anticancer agents with dual EGFR/FAK kinase inhibitory activity: synthesis, biological evaluation, and molecular modelling insights by Mostafa M. Elbadawi, Wagdy M. Eldehna, Amer Ali Abd El-Hafeez, Warda R. Somaa, Amgad Albohy, Sara T. Al-Rashood, Keli K. Agama, Eslam B. Elkaeed, Pradipta Ghosh, Yves Pommier, Manabu Abe

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Synthesis, molecular modelling and anticancer evaluation of new pyrrolo[1,2-b]pyridazine and pyrrolo[2,1-a]phthalazine derivatives by Lacramioara Popovici, Roxana-Maria Amarandi, Ionel I. Mangalagiu, Violeta Mangalagiu, Ramona Danac

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Synthesis, antitumour and antioxidant activities of novel α,β-unsaturated ketones and related heterocyclic analogues: EGFR inhibition and molecular modelling study by Walaa M. El-Husseiny, Magda A.-, Naglaa I. Abdel-Aziz, Adel S. El-Azab, Esam R. Ahmed, Alaa A.-M

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Molecular modelling insights into a physiologically favourable approach to eicosanoid biosynthesis inhibition through novel thieno[2,3-b]pyridine derivatives by Mosaad S. Mohamed, Yara E. Mansour, Hatem K. Amin, Moustafa E. El-Araby

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Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases by Aija Trimdale, Anatoly Mishnev, Agris Bērziņš

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Novel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies by Mohamed Mokhtar Mohamed Abdelahi, Youness El Bakri, Chin-Hung Lai, Karthikeyan Subramani, El Hassane Anouar, Sajjad Ahmad, Mohammed Benchidmi, Joel T. Mague, Jelena Popović-Djordjević, Souraya Goumri-Said

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Molecular modeling of human APOBEC3G to predict the binding modes of the inhibitor compounds IMB26 and IMB35 by Zhixin Zhang, Congjie Zhai, Zeyun Mi, Jiwei Ding, Yongxin Zhang, Xing Shi, Xiaoyu Li, Liyan Yu, Zhuorong Li, Jiandong Jiang, Jinming Zhou, Shan Cen

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Synthesis, molecular modeling, anti-cancer and COX-1/2 inhibitory activities of novel thiazolidinones containing benzothiazole core by Necla Kulabas, Cansu Tamniku Guven, Merve Duracık, Ozlem Bingol Ozakpınar, İlkay Kucukguzel

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Molecular modeling and description of a newly characterized activating mutation of the EGFR gene in non-small cell lung cancer by Otto Claudia, Csanadi Agnes, Fisch Paul, Werner Martin, Kayser Gian

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In Vitro Antibacterial, DPPH Radical Scavenging Activities, and In Silico Molecular Modeling of Isolated Compounds from the Roots of Clematis hirsuta by Tolessa Duguma, Yadessa Melaku, Ankita Garg, Urgessa Ensermu

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Synthesis, biological activity and multiscale molecular modeling studies for coumaryl-carboxamide derivatives as selective carbonic anhydrase IX inhibitors by Belma Zengin Kurt, Fatih Sonmez, Serdar Durdagi, Busecan Aksoydan, Ramin Ekhteiari Salmas, Andrea Angeli, Mustafa Kucukislamoglu, Claudiu T. Supuran

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New Sulfamethoxazole Derivatives as Selective Carbonic Anhydrase IX and XII Inhibitors: Design, Synthesis, Cytotoxic Activity and Molecular Modeling by Mohamed A. Abdelgawad, Syed N. A. Bukhari, Arafa Musa, Mohammed Elmowafy, Mohammed H. Elkomy, AbdElAziz. A. Nayl, Ahmed H. El-Ghorab, Ibrahim Hotan Alsohaimi, Mohamed Sadek Abdel-Bakky, Ibrahim O. Althobaiti, Hamud A. Altaleb, Hany A. Omar, Ahmed H. Abdelazeem, Mohamed A. Zaki, Mohamed E. Shaker, Heba A. H. Elshemy

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Molecular modeling and analysis of the 3D pharmacophore structure of the selective PI3K-α inhibitors as antitumor agents by Jovanović Milan, Nikolić Katarina, Gagić Žarko, Agbaba Danica

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Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular α1+/β3- Interface of the GABAA Receptor by Molecular Modeling by Natesh Singh, Natesh Singh, Bruno O. Villoutreix

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Design, Synthesis, Molecular Modeling, and Anticancer Evaluation of New VEGFR-2 Inhibitors Based on the Indolin-2-One Scaffold by Mohamed A. Abdelgawad, Alaa M. Hayallah, Syed Nasir Abbas Bukhari, Arafa Musa, Mohammed Elmowafy, Hamdy M. Abdel-Rahman, Mohammed K. Abd El-Gaber

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Molecular modeling, synthesis, characterization and pharmacological evaluation of benzo[d]oxazole derivatives as non-steroidal anti-inflammatory agents by Ashok K. Shakya, Avneet Kaur, Belal O. Al-Najjar, Rajashri R. Naik

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Anticancer evaluation and molecular modeling of multi-targeted kinase inhibitors based pyrido[2,3-d]pyrimidine scaffold by Heba S. A. Elzahabi, Eman S. Nossier, Nagy M. Khalifa, Rania A. Alasfoury, May A. El-Manawaty

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