検索結果 - "Molecular Modelling"

Back to Nature: Development and Optimization of Bioinspired Nanocarriers for Potential Breast Cancer Treatment 著者: Sally Safwat, Rania M. Hathout, Rania A. H. Ishak, Nahed D. Mortada

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Enhanced Antimicrobial Activity of AamAP1-Lysine, a Novel Synthetic Peptide Analog Derived from the Scorpion Venom Peptide AamAP1 著者: Ammar Almaaytah, Shadi Tarazi, Ahmad Abu-Alhaijaa, Yara Altall, Nizar Alshar'i, Khaldon Bodoor, Qosay Al-Balas

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Synthesis and Chemometrics of Thymol and Carvacrol Derivatives as Larvicides against Aedes aegypti 著者: Viviane Barros Silva, Daniele Lima Travassos, Angelita Nepel, Andersson Barison, Emmanoel Vilaça Costa, Luciana Scotti, Marcus Tulius Scotti, rancisco Jaime Bezerra Mendonça-Junior, Roseli La Corte dos Santos, Sócrates Cabral de Holanda Cavalcanti

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Discovery of a Novel, Selective and Irreversible Inhibitor (Abivertinib) of Mutated EGFR and T790M-induced Resistance for the Treatment of NSCLC 著者: Long Mao, Wei Tang, Xiaoying Zhang, Jia Liu, Yile Chen, Yuning Hua, Bojie Weng, Xiaopeng Mo, Yimei Bao, Li Teng, Lijun Xu, Yuren Zhang, Jian Wu, Guanglin Zhou, Bin Liang, Changxu Xu, Biao Xi, Li Zhao, Rongda Xu, Che Fang, Wanhong Xu, Xiaobo Wang, Xiao Xu

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Development of Potential Multi-Target Inhibitors for Human Cholinesterases and Beta-Secretase 1: A Computational Approach 著者: Deyse B. Barbosa, Mayra R. do Bomfim, Tiago A. de Oliveira, Alisson M. da Silva, Alex G. Taranto, Jorddy N. Cruz, Paulo B. de Carvalho, Joaquín M. Campos, Cleydson B. R. Santos, Franco H. A. Leite

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Structure-based design and optimization lead to the identification of novel dihydrothiopyrano[3,2-d]pyrimidine derivatives as potent HIV-1 inhibitors against drug-resistant variant... 著者: Zhao Wang, Heng Zhang, Zhen Gao, Zihao Sang, Erik De Clercq, Christophe Pannecouque, Dongwei Kang, Peng Zhan, Xinyong Liu

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Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics 著者: Hani A. Alhadrami, Ahmed M. Sayed, Hossam M. Hassan, Khayrya A. Youssif, Yasser Gaber, Yassmin Moatasim, Omnia Kutkat, Ahmed Mostafa, Mohamed Ahmed Ali, Mostafa E. Rateb, Usama Ramadan Abdelmohsen, Noha M. Gamaleldin

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Crystal Structure of the Monomeric Extracellular Domain of α9 Nicotinic Receptor Subunit in Complex With α-Conotoxin RgIA: Molecular Dynamics Insights Into RgIA Binding to α9α10 Ni... 著者: Marios Zouridakis, Athanasios Papakyriakou, Igor A. Ivanov, Igor E. Kasheverov, Igor E. Kasheverov, Victor Tsetlin, Victor Tsetlin, Socrates Tzartos, Socrates Tzartos, Petros Giastas

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Discovery of N-Containing (-)-Borneol Esters as Respiratory Syncytial Virus Fusion Inhibitors 著者: Anastasiya S. Sokolova, Olga I. Yarovaya, Lana V. Kuzminykh, Anna A. Shtro, Artem M. Klabukov, Anastasia V. Galochkina, Yulia V. Nikolaeva, Galina D. Petukhova, Sophia S. Borisevich, Edward M. Khamitov, Nariman F. Salakhutdinov

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HIV-1 Transcription Inhibition Using Small RNA-Binding Molecules 著者: Pooja Khatkar, Gifty Mensah, Shangbo Ning, Maria Cowen, Yuriy Kim, Anastasia Williams, Fardokht A. Abulwerdi, Yunjie Zhao, Chen Zeng, Stuart F. J. Le Grice, Fatah Kashanchi

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Virtual screening FDA approved drugs against multiple targets of SARS‐CoV‐2 著者: Hualou Liang, Liang Zhao, Xiajing Gong, Meng Hu, Hongbin Wang

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Biological evaluation and in silico studies of novel compounds as potent TAAR1 agonists that could be used in schizophrenia treatment 著者: Yunjie Wang, Zhaofeng Liu, Jing Lu, Wenyan Wang, Lin Wang, Yifei Yang, Hongbo Wang, Liang Ye, Jianzhao Zhang, Jingwei Tian

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Evaluation of Selected CYP51A1 Polymorphisms in View of Interactions with Substrate and Redox Partner 著者: Tadeja Režen, Iza Ogris, Marko Sever, Franci Merzel, Simona Golic Grdadolnik, Damjana Rozman

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Identification of potential drug targets in human pathogen Bacillus cereus and insight for finding inhibitor through subtractive proteome and molecular docking studies 著者: N. Anis Ahamed, A. Panneerselvam, Ibrahim A. Arif, M Hussain Syed Abuthakir, Muthusamy Jeyam, V. Ambikapathy, Ashraf A. Mostafa

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Synthesis of Coumarin and Homoisoflavonoid Derivatives and Analogs: The Search for New Antifungal Agents 著者: Alana R. Ferreira, Danielle da N. Alves, Ricardo D. de Castro, Yunierkis Perez-Castillo, Damião P. de Sousa

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Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database 著者: Wang J, Qiao C, Xiao H, Lin Z, Li Y, Zhang J, Shen B, Fu T, Feng J

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From Serendipity to Rational Identification of the 5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one Core as a New Chemotype of AKT1 Inhibitors for Acute M... 著者: Andrea Astolfi, Francesca Milano, Deborah Palazzotti, Jose Brea, Maria Chiara Pismataro, Mariangela Morlando, Oriana Tabarrini, Maria Isabel Loza, Serena Massari, Maria Paola Martelli, Maria Letizia Barreca

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BBIQ, a pure TLR7 agonist, is an effective influenza vaccine adjuvant 著者: Deepender Kaushik, Simran Dhingra, Madhuri T. Patil, Sakshi Piplani, Varun Khanna, Yoshikazu Honda-Okubo, Lei Li, Johnson Fung, Isaac G. Sakala, Deepak B. Salunke, Nikolai Petrovsky

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Natural Product-Based Studies for the Management of Castration-Resistant Prostate Cancer: Computational to Clinical Studies 著者: Rajeev K. Singla, Rajeev K. Singla, Pooja Sharma, Pooja Sharma, Ankit Kumar Dubey, Rohit Gundamaraju, Dinesh Kumar, Suresh Kumar, Reecha Madaan, Richa Shri, Christos Tsagkaris, Salvatore Parisi, Shikha Joon, Shikha Joon, Shailja Singla, Mohammad Amjad Kamal, Mohammad Amjad Kamal, Mohammad Amjad Kamal, Bairong Shen

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The role of 5-arylalkylamino- and 5-piperazino- moieties on the 7-aminopyrazolo[4,3-d]pyrimidine core in affecting adenosine A1 and A2A receptor affinity and selectivity profiles 著者: Lucia Squarcialupi, Marco Betti, Daniela Catarzi, Flavia Varano, Matteo Falsini, Annalisa Ravani, Silvia Pasquini, Fabrizio Vincenzi, Veronica Salmaso, Mattia Sturlese, Katia Varani, Stefano Moro, Vittoria Colotta

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