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Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation and ADMET Analysis Predict the Molecular Mechanisms of Gomisin N and Schisandrin B as Multi-Target Agents in Primary Sclerosing Cholangitis
作者Nedjwa Mansouri; Ouafa Benserradj; Ouided Benslama; Sabrina Lekmine
作者单位1. Department of Natural and Life Sciences, Larbi Ben M’Hidi University, Oum El Bouaghi 04000, Algeria; 2. Laboratory of Biological Engineering, Valorization, and Innovation of Agri- Food Products, University of Larbi Ben M’hidi, Oum El Bouaghi 04000, Algeria; 3. University Constantine 1, Ain Elbey, Faculty of Nature and Life Sciences, Laboratory of Mycology, Biotechnology and Antimicrobial Activity, Constantine 25017, Algeria; 4. Research Unit of Environmental and Structural Molecular Chemistry, University of Constantine (Mentouri), Constantine 1, 25000, Algeria; 5. Biotechnology, Water, Environment and Health Laboratory, Abbes Laghrour University, Khenchela 40000, Algeria
Assessing the Performance of Polarized Nucleic Acid-Specific Charge Model for G-Quadruplexes and DNA Hairpin Structure in Molecular Dynamic Simulations
作者Shuaizhen Tian; Xinxin Du; Mingli Li; Mingchen Yan; Tong Zhu; John Z. H. Zhang
作者单位1. School of Life Science and Engineering, Jining University, Jining 273199, P. R. China; 2. Faculty of Synthetic Biology, Shenzhen University of Advanced Technology, Shenzhen 518000, P. R. China; 3. School of Pharmacy, Faculty of Medicine, Macau University of Science and Technology, Macau SAR, P. R. China; 4. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, P. R. China
Benchmarking Computational Methods for Modeling Cyclodextrin–Drug Systems
作者Francisco P. E. Duarte; Miguel Machuqueiro; Paulo J. Costa
作者单位1. BioISI — Instituto de Biossistemas e Ciências Integrativas, Faculdade de Ciências Universidade de Lisboa, Lisboa 1749-016, Portugal; 2. Departamento de Química e Bioquímica, Faculdade de Ciências Universidade de Lisboa, Lisbon, Portugal
Computational Exploration of Linoelaidic Acid Identified from GC–MS Profiling of Lactiplantibacillus plantarum YW11 with Safety Evaluation Against Bos taurus Milk Protein Allergens
作者Tariq Aziz; Syed Rafiq Hussain Shah; Abid Sarwar; Liqing Zhao; Zhennai Yang; Ashwag Shami; Maher S. Alwethaynani; Mohammed Y. Refai
作者单位1. State Key Laboratory of Intelligent Construction and Healthy Operation and Maintenance of Deep Underground Engineering, College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen, P. R. China; 2. School of Biomedical Engineering, Shenzhen University, Shenzhen, Guangdong, P. R. China; 3. Key Laboratory of Geriatric Nutrition and Health of Ministry of Education, Beijing Advanced Innovation Center for Food Nutrition and Human Health, Beijing Engineering and Technology Research Center for Food Additives, Beijing Technology and Business University, No. 11 Fucheng Road, Hai-Dian District, Beijing 100048, P. R. China; 4. Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia; 5. Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Shaqra University, Alquwayiyah, Riyadh, Saudi Arabia; 6. Department of Biological Sciences, College of Science, University of Jeddah, Jeddah 21493, Saudi Arabia
Transfiguring Novel Marine Natural Product as Oncogenic KRAS G12C Mutant Inhibitors via In-Silico and Computational Approaches
作者Nausheen Nazir; Muhammad Husnain; Arbaz Waqar; Munazza Kanwal; Tariq Aziz; Nawal Al-Hoshani; Rania Ali El Hadi Mohamed; Maher S. Alwethaynani; Fakhria A. Al-Joufi; Reem Nabil Hassan
作者单位1. Department of Biochemistry, University of Malakand, Chakdara, Dir Lower 18800, Pakistan; 2. Department of Biological Sciences, National University of Medical Sciences, Rawalpindi 46000, Punjab, Pakistan; 3. Laboratory of Animal Health, Hygiene and Food Quality, University of Ioannina, Arta, Greece; 4. Department of Biology, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia; 5. Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Shaqra University, Alquwayiyah, Riyadh, Saudi Arabia; 6. Department of Pharmacology, College of Pharmacy, Jouf University, Sakaka, 72341 Aljouf, Saudi Arabia; 7. Department of Biological Sciences, Faculty of Science, King Abdulaziz University (KAU), P.O. Box 80141, Jeddah 21589, Saudi Arabia
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