Resultados de búsqueda - "molecular dynamics"

Multitargeted Virtual Screening and Molecular Simulation of Natural Product-like Compounds against GSK3β, NMDA-Receptor, and BACE-1 for the Management of Alzheimer's Disease por Danish Iqbal, Md Tabish Rehman, Mohamed F. Alajmi, Mohammed Alsaweed, Qazi Mohammad Sajid Jamal, Sharifa M. Alasiry, Awatif B. Albaker, Munerah Hamed, Mehnaz Kamal, Hind Muteb Albadrani

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Toward the Identification of Natural Antiviral Drug Candidates against Merkel Cell Polyomavirus: Computational Drug Design Approaches por Amer H. Asseri, Md. Jahidul Alam, Faisal Alzahrani, Ahmed Khames, Mohammad Turhan Pathan, Mohammed A. S. Abourehab, Salman Hosawi, Rubaiat Ahmed, Sifat Ara Sultana, Nazia Fairooz Alam, Nafee-Ul Alam, Rahat Alam, Abdus Samad, Sushil Pokhrel, Jin Kyu Kim, Foysal Ahammad, Bonglee Kim, Shing Cheng Tan

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Synthesis and Chemopreventive Potential of 5-FU/Genistein Hybrids on Colorectal Cancer Cells por Gustavo Moreno-Quintero, Wilson Castrillón-Lopez, Angie Herrera-Ramirez, Andrés F. Yepes-Pérez, Jorge Quintero-Saumeth, Wilson Cardona-Galeano

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Exploring the antimicrobial activity of Origanum majorana L. against  the highly virulent multidrug-resistant Acinetobacter baumannii AB5075: UPLC-HRMS profiling with in vitro and... por Norhan H. Mahdally, Abdalla E. M. Salih, Riham A. El-Shiekh, Ahmed M. Sayed, Noha M. Elhosseiny, Mona T. Kashef, Mohammed Yaseen, William Mackay, Ali M. El Halawany, Mostafa E. Rateb, Ahmed S. Attia

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Angelicin-A Furocoumarin Compound With Vast Biological Potential por Camille Keisha Mahendra, Camille Keisha Mahendra, Loh Teng Hern Tan, Loh Teng Hern Tan, Wai Leng Lee, Wei Hsum Yap, Priyia Pusparajah, Liang Ee Low, Liang Ee Low, Siah Ying Tang, Siah Ying Tang, Kok Gan Chan, Kok Gan Chan, Learn Han Lee, Bey Hing Goh, Bey Hing Goh, Bey Hing Goh

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Identification of a potent and selective LAPTc inhibitor by RapidFire-Mass Spectrometry, with antichagasic activity. por Maikel Izquierdo, De Lin, Sandra O'Neill, Lauren A Webster, Christy Paterson, John Thomas, Mirtha Elisa Aguado, Enrique Colina Araújo, Daniel Alpízar-Pedraza, Halimatu Joji, Lorna MacLean, Anthony Hope, David W Gray, Martin Zoltner, Mark C Field, Jorge González-Bacerio, Manu De Rycker

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The use of machine learning-based sequential virtual screening in the search of new ligands of 5-HT6 receptor por Michał Sapa, Alicja Gawalska, Marcin Kołaczkowski, Adam Bucki

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FGFC1 Selectively Inhibits Erlotinib-Resistant Non-Small Cell Lung Cancer via Elevation of ROS Mediated by the EGFR/PI3K/Akt/mTOR Pathway por Shike Yan, Bing Zhang, Jingwen Feng, Haigang Wu, Namin Duan, Yamin Zhu, Yueliang Zhao, Shuang Shen, Kai Zhang, Wenhui Wu, Wenhui Wu, Ning Liu, Ning Liu

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Comparative Assessment of Docking Programs for Docking and Virtual Screening of Ribosomal Oxazolidinone Antibacterial Agents por McKenna E. Buckley, Audrey R. N. Ndukwe, Pramod C. Nair, Santu Rana, Kathryn E. Fairfull-Smith, Neha S. Gandhi

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In silico and in vivo characterization of cabralealactone, solasodin and salvadorin in a rat model: potential anti-inflammatory agents por Malik A, Arooj M, Butt TT, Zahid S, Zahid F, Jafar TH, Waquar S, Gan SH, Ahmad S, Mirza MU

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Derivatives of 9-phosphorylated acridine as butyrylcholinesterase inhibitors with antioxidant activity and the ability to inhibit β-amyloid self-aggregation: potential therapeutic... por Galina F. Makhaeva, Nadezhda V. Kovaleva, Elena V. Rudakova, Natalia P. Boltneva, Sofya V. Lushchekina, Sofya V. Lushchekina, Tatiana Yu Astakhova, Elena N. Timokhina, Olga G. Serebryakova, Alexander V. Shchepochkin, Alexander V. Shchepochkin, Maxim A. Averkov, Maxim A. Averkov, Irina A. Utepova, Irina A. Utepova, Nadezhda S. Demina, Eugene V. Radchenko, Eugene V. Radchenko, Vladimir A. Palyulin, Vladimir A. Palyulin, Vladimir P. Fisenko, Sergey O. Bachurin, Oleg N. Chupakhin, Oleg N. Chupakhin, Valery N. Charushin, Valery N. Charushin, Rudy J. Richardson, Rudy J. Richardson, Rudy J. Richardson, Rudy J. Richardson

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Deciphering the active constituents of Dabushen decoction of ameliorating osteoarthritis via PPARγ preservation by targeting DNMT1 por Lu Qiu, Lu Qiu, Min Zhang, Min Zhang, Chenghao Li, Chenghao Li, Yehu Hou, Yehu Hou, Hao Liu, Hao Liu, Jia Lin, Jia Lin, Juan Yao, Juan Yao, Dong Zhu Duan, Yi Xi Zhang, Yi Xi Zhang, Mi Li, Mi Li, Ya Ling Li, Ya Ling Li, Peng Wang, Jin Tian Li, Xiao Jie Jin, Xiao Jie Jin, Xiao Jie Jin, Yong Qi Liu, Yong Qi Liu

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In Vitro and In Silico Evaluation of Antiproliferative Activity of New Isoxazolidine Derivatives Targeting EGFR: Design, Synthesis, Cell Cycle Analysis, and Apoptotic Inducers por Fahad Alminderej, Siwar Ghannay, Mohamed O. Elsamani, Fahad Alhawday, Abuzar E. A. E. Albadri, Serag Eldin I. Elbehairi, Mohammad Y. Alfaifi, Adel Kadri, Kaïss Aouadi

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Molecular mechanism of the effect of gegen qinlian decoction on type 2 diabetes mellitus based on network pharmacology and molecular docking por Shuai Zhao, Yuichiro Kanno, Wei Li

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Identification of antidiabetic inhibitors from Allophylus villosus and Mycetia sinensis by targeting α-glucosidase and PPAR-γ: In-vitro, in-vivo, and computational evidence por Md Nur Kabidul Azam, Partha Biswas, Md. Mohaimenul Islam Tareq, Md Ridoy Hossain, Shabana Bibi, Md. Anisul Hoque, Amia khandker, Md Ashraful Alam, Md. Nazmul Hasan Zilani, Mohammad Shahedur Rahman, Norah A. Albekairi, Abdulrahman Alshammari, Md. Nazmul Hasan

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Identifying plant-derived antiviral alkaloids as dual inhibitors of SARS-CoV-2 main protease and spike glycoprotein through computational screening por Ramsha Yamin, Iqra Ahmad, Hira Khalid, Asia Perveen, Sumra Wajid Abbasi, Umar Nishan, Sheheryar Sheheryar, Arlindo Alencar Moura, Sarfraz Ahmed, Riaz Ullah, Essam A. Ali, Mohibullah Shah, Suvash Chandra Ojha

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A comparative study of the arazyme-based fusion proteins with various ligands for more effective targeting cancer therapy: an in-silico analysis por Rezvan Mehrab, Hamid Sedighian, Fattah Sotoodehnejadnematalahi, Raheleh Halabian, Abbas Ali Imani Fooladi

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Nanotechnological synergy of mangiferin and curcumin in modulating PI3K/Akt/mTOR pathway: a novel front in ovarian cancer precision therapeutics por Hanan M. Alharbi, Taha Alqahtani, Ali H. Alamri, Vinoth Kumarasamy, Vetriselvan Subramaniyan, Vetriselvan Subramaniyan, K. Suresh Babu

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In Silico Design of Potential Small-Molecule Antibiotic Adjuvants against <i>Salmonella typhimurium</i> Ortho Acetyl Sulphydrylase Synthase to Address Antimicrobial Resistance por Oluwadunni F. Elebiju, Gbolahan O. Oduselu, Temitope A. Ogunnupebi, Olayinka O. Ajani, Ezekiel Adebiyi

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Find novel dual-agonist drugs for treating type 2 diabetes by means of cheminformatics por Liu L, Ma Y, Wang RL, Xu WR, Wang SQ, Chou KC

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