Search Results - "molecular dynamics"

Nature's therapy for COVID-19: Targeting the vital non-structural proteins (NSP) from SARS-CoV-2 with phytochemicals from Indian medicinal plants by Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

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Modulation of the high concentration viscosity of IgG1 antibodies using clinically validated Fc mutations by Joel Heisler, Daniel Kovner, Saeed Izadi, Jonathan Zarzar, Paul J. Carter

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The TCM Preparation Feilike Mixture for the Treatment of Pneumonia: Network Analysis, Pharmacological Assessment and Silico Simulation by Juqin Peng, Xiaoxiao Chen, Min Hou, Min Hou, Kuo Yang, Bing Yang, Pan Wang, Yang Du, Yang Du, Qingyuan Yu, Qingyuan Yu, Junguo Ren, Jianxun Liu

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Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations by Kevin R. DeMarco, Kevin R. DeMarco, Kevin R. DeMarco, Slava Bekker, Slava Bekker, Colleen E. Clancy, Colleen E. Clancy, Sergei Y. Noskov, Igor Vorobyov, Igor Vorobyov

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Computational quest, synthesis and anticancer profiling of 3-methyl quinoxaline-2-one-based active hits against the tyrosine kinase by Priyadarsini Raj, Abiseik Samuel, Anitha Kothandapani

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Virtual Screening of Benzimidazole Derivatives as Potential Triose Phosphate Isomerase Inhibitors with Biological Activity against <i>Leishmania mexicana</i> by Lenci K. Vázquez-Jiménez, Alfredo Juárez-Saldivar, Manuel J. Chan-Bacab, Timoteo Delgado-Maldonado, Luis D. González-Morales, Isidro Palos, Eyra Ortiz-Pérez, Edgar E. Lara-Ramírez, Esther Ramírez-Moreno, Gildardo Rivera

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Design of β-Keto Esters with Antibacterial Activity: Synthesis, In Vitro Evaluation, and Theoretical Assessment of Their Reactivity and Quorum-Sensing Inhibition Capacity by Maximiliano Martínez-Cifuentes, Emmanuel Soto-Tapia, Camila Linares-Pipón, Ben Bradshaw, Paulina Valenzuela-Hormazabal, David Ramírez, Patricio Muñoz-Torres, Claudio Parra

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Identification of Novel Mutations in Arabidopsis thaliana DOF 4.2 Coding Gene by Omid Jamshidi Kandjani, Mahdieh Rahbar-Shahrouziasl, Ali Akbar Alizadeh, Maryam Hamzeh-Mivehroud, Siavoush Dastmalchi

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Identification of a Novel Protein Arginine Methyltransferase 5 Inhibitor in Non-small Cell Lung Cancer by Structure-Based Virtual Screening by Qianqian Wang, Jiahui Xu, Ying Li, Jumin Huang, Zebo Jiang, Yuwei Wang, Liang Liu, Elaine Lai Han Leung, Elaine Lai Han Leung, Elaine Lai Han Leung, Xiaojun Yao, Xiaojun Yao

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CDR loop interactions can determine heavy and light chain pairing preferences in bispecific antibodies by Monica L. Fernández-Quintero, Katharina B. Kroell, Lukas J. Grunewald, Anna-Lena M. Fischer, Jakob R. Riccabona, Klaus R. Liedl

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Investigating the Antiviral Properties of <i>Nyctanthes arbor-tristis</i> Linn against the Ebola, SARS-CoV-2, Nipah, and Chikungunya Viruses: A Computational Simulation Study by Raed Albiheyri, Varish Ahmad, Mohammad Imran Khan, Faisal A. Alzahrani, Qazi Mohammad Sajid Jamal

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Design, Semisynthesis, and Estrogenic Activity of Lignan Derivatives from Natural Dibenzylbutyrolactones by Priscila López-Rojas, Ángel Amesty, Miguel Guerra-Rodríguez, Yeray Brito-Casillas, Borja Guerra, Leandro Fernández-Pérez, Ana Estévez-Braun

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Design, Synthesis, and Antitumor Evaluation of Novel Mono-Carbonyl Curcumin Analogs in Hepatocellular Carcinoma Cell by Pan Yu, Weiya Cao, Linguo Zhao, Qing Han, Shilong Yang, Kepeng Yang, Xiaolei Pan, Qianyun Wang, Yuan Wang

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Exploring the interaction between epidermal growth factor receptor tyrosine kinase and some of the synthesized inhibitors using combination of in-silico and in-vitro cytotoxicity m... by Rezvan Rezaee Nasab, Mahboubeh Mansourian, Farshid Hassanzadeh, Mohsen Shahlaei

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A computational assay for identifying millet-derived compounds that antagonize the interaction between bisphenols and estrogen-related receptor gamma by Rajesh Kumar Pathak, Jun-Mo Kim

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The role of GZMA as a target of cysteine and biomarker in Alzheimer's disease, pelvic organ prolapse, and tumor progression by Yan Li, Yan Li, Zhuo Wang, Min Kong, Yuanyuan Yong, Xin Yang, Chongdong Liu

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Rational design of a new mutant of tobacco etch virus protease in order to increase the in vitro solubility by Hossein Mohammadian, Karim Mahnam, Hamid Mirmohammad Sadeghi, Mohamad Reza Ganjalikhany, Vajihe Akbari

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Molecular insights and inhibitory dynamics of flavonoids in targeting Pim-1 kinase for cancer therapy by Hani A. Alhadrami, Hani A. Alhadrami, Hani A. Alhadrami, Ahmed M. Sayed, Hossam M. Hassan, Hossam M. Hassan, Albaraa H. Alhadrami, Mostafa E. Rateb

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An in silico investigation of phytochemicals as potential inhibitors against non-structural protein 1 from dengue virus 4 by Iqra Qaddir, Arshia Majeed, Waqar Hussain, Sajid Mahmood, Nouman Rasool

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Dissecting the molecular basis of high viscosity of monospecific and bispecific IgG antibodies by Cholpon Tilegenova, Saeed Izadi, Jianping Yin, Christine S. Huang, Jiansheng Wu, Diego Ellerman, Sarah G. Hymowitz, Benjamin Walters, Cleo Salisbury, Paul J. Carter

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