Résultats de la recherche - "molecular dynamics"

Molecular docking assisted exploration on solubilization of poorly soluble drug remdesivir in sulfobutyl ether-tycyclodextrin par Yumeng Zhang, Zhouming Zhao, Kai Wang, Kangjie Lyu, Cai Yao, Lin Li, Xia Shen, Tengfei Liu, Xiaodi Guo, Haiyan Li, Wenshou Wang, Tsai-Ta Lai

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Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction par Ismail Mondal, Amit Kumar Halder, Nirupam Pattanayak, Sudip Kumar Mandal, Maria Natalia D. S. Cordeiro

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Unveiling the dual anti-viral and anti-bacterial potential of Tridax procumbens: integrating system biology and molecular modeling for therapeutic insights par Muthanna Saadi Farhan, Farrah Rasool Jaafar, Amjad I. Oraibi

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Bioactive Phytochemicals of <i>Citrus reticulata</i> Seeds-An Example of Waste Product Rich in Healthy Skin Promoting Agents par Tarfah Al-Warhi, Abeer H. Elmaidomy, Samy Selim, Mohammad M. Al-Sanea, Mha Albqmi, Ehab M. Mostafa, Sabouni Ibrahim, Mohammed M. Ghoneim, Ahmed M. Sayed, Usama Ramadan Abdelmohsen

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Computational Design of Inhibitors Targeting the Catalytic β Subunit of <i>Escherichia coli</i> F_OF₁-ATP Synthase par Luis Pablo Avila-Barrientos, Luis Fernando Cofas-Vargas, Guillermin Agüero-Chapin, Enrique Hernández-García, Sergio Ruiz-Carmona, Norma A. Valdez-Cruz, Mauricio Trujillo-Roldán, Joachim Weber, Yasser B. Ruiz-Blanco, Xavier Barril, Enrique García-Hernández

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Investigating novel thiazolyl-indazole derivatives as scaffolds for SARS-CoV-2 MPro inhibitors par Justin Airas, Catherine A. Bayas, Abdellah N'Ait Ousidi, Moulay Youssef Ait Itto, Aziz Auhmani, Mohamed Loubidi, M'hamed Esseffar, Julie A. Pollock, Carol A. Parish

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Nobiletin as a Neuroprotectant against NMDA Receptors: An In Silico Approach par Sadaf Jahan, Neeru Singh Redhu, Arif Jamal Siddiqui, Danish Iqbal, Johra Khan, Saeed Banawas, Mohammed Alaidarous, Bader Alshehri, Shabir Ahmad Mir, Mohd Adnan, Aditya Bhushan Pant

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Repurposing the McoTI-II Rigid Molecular Scaffold in to Inhibitor of 'Papain Superfamily' Cysteine Proteases par Manasi Mishra, Vigyasa Singh, Meenakshi B. Tellis, Rakesh S. Joshi, Shailja Singh

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Unearthing phytochemicals as natural inhibitors for pantothenate synthetase in Mycobacterium tuberculosis: A computational approach par Mandeep Chouhan, Prashant Kumar Tiwari, Richa Mishra, Saurabh Gupta, Mukesh Kumar, Eman Abdullah Almuqri, Nasir A. Ibrahim, Nosiba Suliman Basher, Anis Ahmad Chaudhary, Vivek Dhar Dwivedi, Vivek Dhar Dwivedi, Devvret Verma, Sanjay Kumar

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Endocannabinoid regulation of inward rectifier potassium (Kir) channels par Sultan Mayar, Mariia Borbuliak, Andreas Zoumpoulakis, Tahar Bouceba, Madeleine M. Labonté, Ameneh Ahrari, Niveny Sinniah, Mina Memarpoor-Yazdi, Catherine Vénien-Bryan, D. Peter Tieleman, Nazzareno D'Avanzo

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Based on network pharmacology and molecular docking to explore the potential mechanism of shikonin in periodontitis par Qingliang Zhao, Kun Wang, Lin Hou, Lin Guo, Xiangyan Liu

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In Silico Models for Anti-COVID-19 Drug Discovery: A Systematic Review par Okello Harrison Onyango

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Seleno-Analogs of Scaffolds Resembling Natural Products a Novel Warhead toward Dual Compounds par Nora Astrain-Redin, Irene Talavera, Esther Moreno, María J. Ramírez, Nuria Martínez-Sáez, Ignacio Encío, Arun K. Sharma, Carmen Sanmartín, Daniel Plano

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First Report on Cationic Triphenylphosphonium Compounds as Mitochondriotropic H₃R Ligands with Antioxidant Properties par Tobias Werner, Tito Añazco, Paula Osses-Mendoza, Alejandro Castro-Álvarez, Cristian O. Salas, Raquel Bridi, Holger Stark, Christian Espinosa-Bustos

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In silico evidence implicating novel mechanisms of Prunella vulgaris L. as a potential botanical drug against COVID-19-associated acute kidney injury par Xue-Ling Yang, Chun-Xuan Wang, Jia-Xing Wang, Shi-Min Wu, Qing Yong, Ke Li, Ju-Rong Yang

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Synthesis, computational study and biological evaluation of 9-acridinyl and 1-coumarinyl-1,2,3-triazole-4-yl derivatives as topoisomerase II inhibitors par Gehan A. Abdel-Hafez, Abdel-Maaboud I. Mohamed, Adel F. Youssef, Claire Simons, Ahmed S. Aboraia

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Screening of Novel Antimicrobial Diastereomers of Azithromycin-Thiosemicarbazone Conjugates: A Combined LC-SPE/Cryo NMR, MS/MS and Molecular Modeling Approach par Iva Habinovec, Ivana Mikulandra, Paula Pranjić, Saša Kazazić, Hana Čipčić Paljetak, Antun Barišić, Branimir Bertoša, Mirjana Bukvić, Predrag Novak

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Network pharmacology and in vitro experimental verification unveil glycyrrhizin from glycyrrhiza glabra alleviates acute pancreatitis via modulation of MAPK and STAT3 signaling pat... par Rui Zhang, Aiminuer Asikaer, Qi Chen, Fang Wang, Junjie Lan, Yang Liu, Linfang Hu, Huaye Zhao, Hongtao Duan

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Identification of the Glimepiride and Metformin Hydrochloride Physical Interaction in Binary Systems par Fitrianti Darusman, Taufik Muhammad Fakih, Gina Fuji Nurfarida

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Targeting a cryptic allosteric site of SIRT6 with small-molecule inhibitors that inhibit the migration of pancreatic cancer cells par Qiufen Zhang, Yingyi Chen, Duan Ni, Zhimin Huang, Jiacheng Wei, Li Feng, Jun-Cheng Su, Yingqing Wei, Shaobo Ning, Xiuyan Yang, Mingzhu Zhao, Yuran Qiu, Kun Song, Zhengtian Yu, Jianrong Xu, Xinyi Li, Houwen Lin, Shaoyong Lu, Jian Zhang

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