Rezultati pretrage - "molecular dynamics"

Pharmacokinetic analysis and structural optimization of inophyllamine-I to forecast as a possible drug candidate od Chinta Sudheer Kumar, M. Lakshmi Narasu, C. Ravinder Singh

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Virtual Screening Based on Machine Learning Explores Mangrove Natural Products as KRAS^G12C Inhibitors od Lianxiang Luo, Tongyu Zheng, Qu Wang, Yingling Liao, Xiaoqi Zheng, Ai Zhong, Zunnan Huang, Hui Luo

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A network pharmacology-based investigation on the bioactive ingredients and molecular mechanisms of Gelsemium elegans Benth against colorectal cancer od Wancai Que, Maohua Chen, Ling Yang, Bingqing Zhang, Zhichang Zhao, Maobai Liu, Yu Cheng, Hongqiang Qiu

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Development of Arteannuin B Sustained-Release Microspheres for Anti-Tumor Therapy by Integrated Experimental and Molecular Modeling Approaches od Yanqing Wang, Weijuan Huang, Nannan Wang, Defang Ouyang, Lifeng Xiao, Sirui Zhang, Xiaozheng Ou, Tingsha He, Rongmin Yu, Liyan Song

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Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches od Sathya Babu, Santhosh Kumar Nagarajan, Sruthy Sathish, Vir Singh Negi, Honglae Sohn, Thirumurthy Madhavan

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Potential mechanism of Luoshi Neiyi prescription in endometriosis based on serum pharmacochemistry and network pharmacology od Lizheng Wu, Shuhong Lin, Yongjun Hu, Shangwen Jing, Bowen Sun, Xiaoxin Chen, Jinjin Jia, Cheng Zeng, Fangli Pei

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Evolutionary Trends in RNA Base Selectivity Within the RNase A Superfamily od Guillem Prats-Ejarque, Lu Lu, Vivian A. Salazar, Mohammed Moussaoui, Ester Boix

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(-)-5-Demethoxygrandisin B a New Lignan from <i>Virola surinamensis (Rol.) Warb.</i> Leaves: Evaluation of the Leishmanicidal Activity by In Vitro and In Silico Approaches od Steven Souza Paes, João Victor Silva-Silva, Paulo Wender Portal Gomes, Luely Oliveira da Silva, Ana Paula Lima da Costa, Manoel Leão Lopes Júnior, Daiana de Jesus Hardoim, Carla J. Moragas-Tellis, Noemi Nosomi Taniwaki, Alvaro Luiz Bertho, Fábio Alberto de Molfetta, Fernando Almeida-Souza, Lourivaldo Silva Santos, Kátia da Silva Calabrese

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Identification of potential therapeutic dual inhibitors of EGFR/HER2 in breast cancer od Megha Jethwa, Aditi Gangopadhyay, Achintya Saha

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A novel bioinformatics strategy to uncover the active ingredients and molecular mechanisms of Bai Shao in the treatment of non-alcoholic fatty liver disease od Shuaibing He, Shuaibing He, Hantao Chen, Hantao Chen, Yanfeng Yi, Diandong Hou, Diandong Hou, Xuyan Fu, Xuyan Fu, Jinlu Xie, Jinlu Xie, Juan Zhang, Chongbin Liu, Chongbin Liu, Xiaochen Ru, Xiaochen Ru, Juan Wang

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Computational identification of Vernonia cinerea-derived phytochemicals as potential inhibitors of nonstructural protein 1 (NSP1) in dengue virus serotype-2 od Md. Shohel Hossain, Soharth Hasnat, Soharth Hasnat, Shilpy Akter, Maria Mulla Mim, Anika Tahcin, Majedul Hoque, Durjoy Sutradhar, Mst. Alifa Akter Keya, Namin Rouf Sium, Sophia Hossain, Runa Masuma, Sakhawat Hossen Rakib, Md. Aminul Islam, Tofazzal Islam, Prosun Bhattacharya, M. Nazmul Hoque

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Replacement of Chalcone-Ethers with Chalcone-Thioethers as Potent and Highly Selective Monoamine Oxidase-B Inhibitors and Their Protein-Ligand Interactions od Bijo Mathew, Jong Min Oh, Ahmed Khames, Mohamed A. Abdelgawad, T. M. Rangarajan, Lekshmi R. Nath, Clement Agoni, Mahmoud E. S. Soliman, Githa Elizabeth Mathew, Hoon Kim

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Plant Source Derived Compound Exhibited In Silico Inhibition of Membrane Glycoprotein In SARS-CoV-2: Paving the Way to Discover a New Class of Compound For Treatment of COVID-19 od Saurov Mahanta, Tufan Naiya, Kunal Biswas, Liza Changkakoti, Yugal Kishore Mohanta, Bhaben Tanti, Awdhesh Kumar Mishra, Tapan Kumar Mohanta, Nanaocha Sharma

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An Integrated Pharmacology-Based Strategy to Investigate the Potential Mechanism of Xiebai San in Treating Pediatric Pneumonia od Zhuohui Luo, Zhuohui Luo, Jiawen Huang, Ennian Li, Xinqian He, Qiqi Meng, Xinan Huang, Xiaoling Shen, Changkai Yan

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In silico prediction, molecular modeling, and dynamics studies on the targeted next-generation sequencing identified genes underlying congenital heart disease in Down syndrome pati... od Fiona Hannah Carlus, L Balasubramaniam Sujatha, Anbazhagan Ganesh Kumar, Lakshmanan Loganathan, Karthikeyan Muthusamy, Silas Justin Carlus

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Computational screening of phytochemicals from three medicinal plants as inhibitors of transmembrane protease serine 2 implicated in SARS-CoV-2 infection od Omotayo O. Oyedara, Joseph M. Agbedahunsi, Folasade M. Adeyemi, Alfredo Juárez-Saldivar, Olatomide A. Fadare, Charles O. Adetunji, Gildardo Rivera

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Molecular Organization of the Skin Barrier od Lars Norlén

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Skalenübergreifende Modellierung und Optimierung vom atomistischen kristallinen Phasenfeldmodell bis zur mesoskopischen Phasenfeldmethode od Berghoff, Marco

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Thermodynamically consistent space-time discretization of non-isothermal mechanical systems in the framework of GENERIC od Georg Schiebl, Mark

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Cation-containing lipid membranes - experiment and md simulations od Kučerka N., Dushanov E., Kholmurodov Kt, Katsaras J., Uhríková D.

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