Canlyniadau Chwilio - "molecular dynamics"

Unveiling geniposide from Paederia foetida as a potential antihypertensive treatment: an integrated approach involving in vivo and computational methods gan Chanchal Koley, Arijit Mondal, Suddhsattya Dey, Ravi Rawat, Anjan Mondal, Naresh Kumar Rangra, Deeparani Urolagin, Padmacharan Behera, Dibya Lochan Mohanty, Ameeduzzafar Zafar, Volkan Eyupoglu

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Discovery of novel IDH1-R132C inhibitors through structure-based virtual screening gan Chujiao Hu, Chujiao Hu, Chujiao Hu, Chujiao Hu, Chujiao Hu, Zhirui Zeng, Zhirui Zeng, Dan Ma, Dan Ma, Zhixin Yin, Shanshan Zhao, Tengxiang Chen, Tengxiang Chen, Lei Tang, Lei Tang, Shi Zuo, Shi Zuo

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Biologically Potent Benzimidazole-Based-Substituted Benzaldehyde Derivatives as Potent Inhibitors for Alzheimer's Disease along with Molecular Docking Study gan Bushra Adalat, Fazal Rahim, Wajid Rehman, Zarshad Ali, Liaqat Rasheed, Yousaf Khan, Thoraya A. Farghaly, Sulaiman Shams, Muhammad Taha, Abdul Wadood, Syed A. A. Shah, Magda H. Abdellatif

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Integrating In Vitro and In Silico Analysis of a Cationic Antimicrobial Peptide Interaction with Model Membranes of Colistin-Resistant <i>Pseudomonas aeruginosa</i> Strains gan Sandra Patricia Rivera-Sanchez, Iván Darío Ocampo-Ibáñez, Yamil Liscano, Natalia Martínez, Isamar Muñoz, Marcela Manrique-Moreno, Luis Martinez-Martinez, José Oñate-Garzon

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Computer-assisted discovery of safe and effective DprE1/ aaRSs Inhibitors against TB utilizing Drug Repurposing approach gan Mohd. Imran, Abida, Nawaf M. Alotaibi, Hamdy Khamees Thabet, Jamal Alhameedi Alruwaili, Syed Mohammed Basheeruddin Asdaq, Lina Eltaib, Mehnaz Kamal, Amal Bader Hommod Alshammari, Abdulmajeed Mohammed Abdullah Alshammari, Ahmed Alshehri

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Phytomedicine in Disease Management: In-Silico Analysis of the Binding Affinity of Artesunate and Azadirachtin for Malaria Treatment gan Michael P. Okoh, Michael P. Okoh, Rajeev K. Singla, Chijioke Madu, Opeyemi Soremekun, Opeyemi Soremekun, Johnson Adejoh, Lukman A. Alli, Bairong Shen

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Molecular Insight into the Regulation of Vimentin by Cysteine Modifications and Zinc Binding gan Andreia Mónico, Joan Guzmán-Caldentey, María A. Pajares, Sonsoles Martín-Santamaría, Dolores Pérez-Sala

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Doxorubicin-Conjugated Innovative 16-mer DNA Aptamer-Based Annexin A1 Targeted Anti-Cancer Drug Delivery gan Rohit Bavi, Zhang Hang, Parikshit Banerjee, Md Aquib, Mahendra Jadhao, Niraj Rane, Sneha Bavi, Raghunath Bhosale, Kisan Kodam, Byong-Hun Jeon, Yueqing Gu

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Structural Analysis of the Simultaneous Activation and Inhibition of γ-Secretase Activity in the Development of Drugs for Alzheimer's Disease gan Željko M. Svedružić, Katarina Vrbnjak, Manuel Martinović, Vedran Miletić

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Discovery of a Potent Candidate for RET-Specific Non-Small-Cell Lung Cancer-A Combined In Silico and In Vitro Strategy gan Priyanka Ramesh, Woong-Hee Shin, Shanthi Veerappapillai

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The development of novel cytochrome P450 2J2 (CYP2J2) inhibitor and the underlying interaction between inhibitor and CYP2J2 gan Xiangge Tian, Meirong Zhou, Jing Ning, Xiaopeng Deng, Lei Feng, Huilian Huang, Dahong Yao, Xiaochi Ma

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Modifications on the Tetrahydroquinoline Scaffold Targeting a Phenylalanine Cluster on GPER as Antiproliferative Compounds against Renal, Liver and Pancreatic Cancer Cells gan David Méndez-Luna, Loreley Araceli Morelos-Garnica, Juan Benjamín García-Vázquez, Martiniano Bello, Itzia Irene Padilla-Martínez, Manuel Jonathan Fragoso-Vázquez, Alfonso Dueñas González, Nuria De Pedro, José Antonio Gómez-Vidal, Humberto Lubriel Mendoza-Figueroa, José Correa-Basurto

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Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery: A Molecular Modeling Approach gan Alfredo Pereira, Elizabeth Valdés-Muñoz, Adolfo Marican, Gustavo Cabrera-Barjas, Sekar Vijayakumar, Oscar Valdés, Diana Rafael, Fernanda Andrade, Paulina Abaca, Daniel Bustos, Esteban F. Durán-Lara

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Marine Sponge Xestospongia sp.: A Promising Source for Tuberculosis Drug Development - Computational Insights into Mycobactin Biosynthesis Inhibition gan Arfan Arfan, Aiyi Asnawi, La Ode Aman

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A possible founder mutation in FZD6 gene in a Turkish family with autosomal recessive nail dysplasia gan Ceren Saygı, Yasemin Alanay, Uğur Sezerman, Aslı Yenenler, Nesrin Özören

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Experimental and Computational Observations of Immunogenic Cobalt Porphyrin Lipid Bilayers: Nanodomain-Enhanced Antigen Association gan Jasmin Federizon, Conrard Giresse Tetsassi Feugmo, Wei-Chiao Huang, Xuedan He, Kazutoyo Miura, Aida Razi, Joaquin Ortega, Mikko Karttunen, Jonathan F. Lovell

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Virtual Screening for SARS-CoV-2 Main Protease Inhibitory Peptides from the Putative Hydrolyzed Peptidome of Rice Bran gan Nathaphat Harnkit, Thanakamol Khongsonthi, Noprada Masuwan, Pornpinit Prasartkul, Tipanart Noikaew, Pramote Chumnanpuen

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In silico study of dimethyltryptamine analogues against 5-HT1B receptor: Molecular docking, dynamic simulations and ADMET prediction gan Neyder Contreras, Antistio Alvíz-Amador, Isabella Manzur-Villalobos

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Cytotoxic Desulfated Saponin from Holothuria atra Predicted to Have High Binding Affinity to the Oncogenic Kinase PAK1: A Combined In Vitro and In Silico Study gan Md Shahinozzaman, Takahiro Ishii, Ryo Takano, Mohammad A. Halim, Md Amzad Hossain, Shinkichi Tawata

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Insights on the conformation and appropriate drug-target sites on retinal IMPDH1 using the 604-aa isoform lacking the C-terminal extension gan Parisa Elyasi-Ebli, Razieh Yazdanparast, Sajjad Gharaghani, Ebrahim Barzegari

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