Resultats de la cerca - "molecular dynamics"

Computational Analysis of S1PR1 SNPs Reveals Drug Binding Modes Relevant to Multiple Sclerosis Treatment per Katarina Kores, Samo Lešnik, Urban Bren

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Discovery of Potential Noncovalent Inhibitors of Dehydroquinate Dehydratase from Methicillin-Resistant <i>Staphylococcus aureus</i> through Computational-Driven Drug Design per César Millán-Pacheco, Lluvia Rios-Soto, Noé Corral-Rodríguez, Erick Sierra-Campos, Mónica Valdez-Solana, Alfredo Téllez-Valencia, Claudia Avitia-Domínguez

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Exploration of natural compounds against the human mpox virus DNA-dependent RNA polymerase in silico per Jameel M. Abduljalil, Abdo A. Elfiky, Alaa M. Elgohary

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Heterogeneous Structural Disturbance of Cell Membrane by Peptides with Modulated Hydrophobic Properties per Yujiang Dou, Haibo Chen, Yuke Ge, Kai Yang, Bing Yuan

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In silico screening of potential compounds from begonia genus as 3CL protease (3Cl pro) SARS-CoV-2 inhibitors per Saipul Maulana, Tutik S. Wahyuni, Prihartini Widiyanti, Muhammad S. Zubair

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Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking per Xinbo Yang, Xianrong Xing, Yirui Liu, Yuanjie Zheng

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Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling per Andrea Catte, Venkata K. Ramaswamy, Attilio Vittorio Vargiu, Giuliano Malloci, Andrea Bosin, Paolo Ruggerone

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In vitro antimicrobial, anticancer evaluation, and in silico studies of mannopyranoside analogs against bacterial and fungal proteins: Acylation leads to improved antimicrobial act... per Md. Ahad Hossain, Shahin Sultana, Mohammed M. Alanazi, Hanine Hadni, Ajmal R. Bhat, Imtiaj Hasan, Sarkar M.A. Kawsar

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Molecular Interactions between APIs and Enteric Polymeric Excipients in Solid Dispersion: Insights from Molecular Simulations and Experiments per Krishna M. Gupta, Xavier Chin, Parijat Kanaujia

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Machine learning prediction of antibody aggregation and viscosity for high concentration formulation development of protein therapeutics per Pin-Kuang Lai, Austin Gallegos, Neil Mody, Hasige A. Sathish, Bernhardt L. Trout

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Untangling Dual-Targeting Therapeutic Mechanism of Epidermal Growth Factor Receptor (EGFR) Based on Reversed Allosteric Communication per Yuran Qiu, Xiaolan Yin, Xinyi Li, Yuanhao Wang, Qiang Fu, Renhua Huang, Shaoyong Lu

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In Silico Drug Repurposing of Penicillins to Target Main Protease Mpro of SARS-CoV-2 per Baby Krishnaprasad, Swastika Maity, Chetan Mehta, Akhil Suresh, Usha Y Nayak, Yogendra Nayak

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Molecular Docking and Dynamics Simulations Reveal the Potential of Anti-HCV Drugs to Inhibit COVID-19 Main Protease per Ahmed Ali Al-Karmalawy, Radwan Alnajjar, Mohammed Dahab, Ahmed Metwaly, Ibrahim Eissa

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Títol no disponible per Usman Sumo Friend Tambunan, Mochammad Arfin Fardiansyah Nasution, Fauziah Azhima, Arli Aditya Parikesit, Erwin Prasetya Toepak, Syarifuddin Idrus, Djati Kerami

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Editorial: Computational chemogenomics: In silico tools in pharmacological research and drug discovery per Norberto Sánchez-Cruz, Norberto Sánchez-Cruz, Eli Fernandez-de Gortari, José L. Medina-Franco

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Experimental and Numerical Studies in Biomedical Engineering per Paras, Spiros V.

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Phospholipid-Based Prodrugs for Colon-Targeted Drug Delivery: Experimental Study and In-Silico Simulations per Milica Markovic, Arik Dahan, Shahar Keinan, Igor Kurnikov, Aaron Aponick, Ellen M. Zimmermann, Shimon Ben-Shabat

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Dependence on linkers' flexibility designed for benzenesulfonamides targeting discovery of novel hCA IX inhibitors as potent anticancer agents per Haytham O. Tawfik, Amany Belal, Mohammed A. S. Abourehab, Andrea Angeli, Alessandro Bonardi, Claudiu T. Supuran, Mervat H. El-Hamamsy

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The TwistDock workflow for evaluation of bivalent Smac mimetics targeting XIAP per Huang Q, Peng Y, Peng Y, Wei D, Wei Y, Feng S

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ACW-02 an Acridine Triazolidine Derivative Presents Antileishmanial Activity Mediated by DNA Interaction and Immunomodulation per Sonaly Lima Albino, Willian Charles da Silva Moura, Malu Maria Lucas dos Reis, Gleyton Leonel Silva Sousa, Pablo Rayff da Silva, Mayara Gabriele Carvalho de Oliveira, Tatiana Karla dos Santos Borges, Lucas Fraga Friaça Albuquerque, Sinara Mônica Vitalino de Almeida, Maria do Carmo Alves de Lima, Selma Aparecida Souza Kuckelhaus, Igor José dos Santos Nascimento, Francisco Jaime Bezerra Mendonca Junior, Teresinha Gonçalves da Silva, Ricardo Olímpio de Moura

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