Ohcanbohtosat - "molecular dynamics"

Could the FDA-approved anti-HIV PR inhibitors be promising anticancer agents? An answer from enhanced docking approach and molecular dynamics analyses Dahkki Arodola OA, Soliman MES

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S945L-CFTR molecular dynamics, functional characterization and tezacaftor/ivacaftor efficacy in vivo and in vitro in matched pediatric patient-derived cell models Dahkki Katelin M. Allan, Katelin M. Allan, Miro A. Astore, Laura K. Fawcett, Laura K. Fawcett, Laura K. Fawcett, Sharon L. Wong, Sharon L. Wong, Po-Chia Chen, Renate Griffith, Adam Jaffe, Adam Jaffe, Adam Jaffe, Serdar Kuyucak, Shafagh A. Waters, Shafagh A. Waters, Shafagh A. Waters, Shafagh A. Waters

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An Integrated Deep Learning and Molecular Dynamics Simulation-Based Screening Pipeline Identifies Inhibitors of a New Cancer Drug Target TIPE2 Dahkki Haiping Zhang, Junxin Li, Konda Mani Saravanan, Hao Wu, Zhichao Wang, Du Wu, Yanjie Wei, Zhen Lu, Youhai H. Chen, Xiaochun Wan, Yi Pan

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Discovery of dual S-RBD/NRP1-targeting peptides: structure-based virtual screening, synthesis, biological evaluation, and molecular dynamics simulation studies Dahkki Chunfang Hu, Ting Guo, Yunting Zou, Junyi Gao, Yi Gao, Miaomiao Niu, Yang Xia, Xiaozhou Shen, Jindong Li

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Integrative computational approaches for designing novel alpha-glucosidase inhibitors based on curculigoside A derivatives: Virtual screening, molecular docking, and molecular dynamics Dahkki Aiyi Asnawi, Shifa Mieldianisa, Widhya Aligita, Anne Yuliantini, Ellin Febrina

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Design of Potent Inhibitors Targeting the Main Protease of SARS-CoV-2 Using QSAR Modeling, Molecular Docking, and Molecular Dynamics Simulations Dahkki Mehdi Oubahmane, Ismail Hdoufane, Christelle Delaite, Adlane Sayede, Driss Cherqaoui, Achraf El Allali

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Drug Repurposing Targeting <i>Pseudomonas aeruginosa</i> MvfR Using Docking, Virtual Screening, Molecular Dynamics, and Free-Energy Calculations Dahkki Tatiana F. Vieira, Rita P. Magalhães, Manuel Simões, Sérgio F. Sousa

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Nano-Liposomal Beetroot Phyto-Pigment in Photodynamic Therapy as a Prospective Green Approach for Cancer Management: In Vitro Evaluation and Molecular Dynamic Simulation Dahkki Doaa Abdel Fadeel, Maha Fadel, Abdullah Ibrahim El-Kholy, Ahmed A. El-Rashedy, Engy Mohsen, Marwa I. Ezzat, Marwa Y. Issa

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Molecular Dynamic Study and Synthesis of 1H-benzo[d]imidazole-5-carboxamide Derivatives as Inhibitors for Yellow Fever and Zika Virus Replication Dahkki Madonna M. A. Mitry

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Virtual screening and molecular dynamics simulation analysis of Forsythoside A as a plant-derived inhibitor of SARS-CoV-2 3CLpro Dahkki Shabana Bibi, Muhammad Saad Khan, Sherif A. El-Kafrawy, Thamir A. Alandijany, Mai M. El-Daly, Qudsia Yousafi, Dua Fatima, Arwa A. Faizo, Leena H. Bajrai, Esam I. Azhar

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Evaluation of Host Defense Peptide (CaD23)-Antibiotic Interaction and Mechanism of Action: Insights From Experimental and Molecular Dynamics Simulations Studies Dahkki Darren Shu Jeng Ting, Darren Shu Jeng Ting, Darren Shu Jeng Ting, Jianguo Li, Jianguo Li, Chandra S. Verma, Chandra S. Verma, Chandra S. Verma, Eunice T. L. Goh, Mario Nubile, Leonardo Mastropasqua, Dalia G. Said, Dalia G. Said, Roger W. Beuerman, Rajamani Lakshminarayanan, Imran Mohammed, Harminder S. Dua, Harminder S. Dua

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Discovery of genistein derivatives as potential SARS-CoV-2 main protease inhibitors by virtual screening, molecular dynamics simulations and ADMET analysis Dahkki Jiawei Liu, Ling Zhang, Jian Gao, Baochen Zhang, Xiaoli Liu, Ninghui Yang, Xiaotong Liu, Xifu Liu, Yu Cheng

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Discovery of potent heat shock protein 90 (Hsp90) inhibitors: structure-based virtual screening, molecular dynamics simulation, and biological evaluation Dahkki Yonghua Xu, Yunting Zou, Shasha Zhou, Miao-Miao Niu, Yan Zhang, Jindong Li, Zhen Xu, Li Yang

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Identification of novel AKT1 inhibitors from Sapria himalayana bioactive compounds using structure-based virtual screening and molecular dynamics simulations Dahkki Laldinfeli Ralte, Hmingremhlua Sailo, Rakesh Kumar, Laldinliana Khiangte, Nachimuthu Senthil Kumar, Yengkhom Tunginba Singh

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Exploring Toxins for Hunting SARS-CoV-2 Main Protease Inhibitors: Molecular Docking, Molecular Dynamics, Pharmacokinetic Properties, and Reactome Study Dahkki Mahmoud A. A. Ibrahim, Alaa H. M. Abdelrahman, Laila A. Jaragh-Alhadad, Mohamed A. M. Atia, Othman R. Alzahrani, Muhammad Naeem Ahmed, Moustafa Sherief Moustafa, Mahmoud E. S. Soliman, Ahmed M. Shawky, Paul W. Paré, Mohamed-Elamir F. Hegazy, Peter A. Sidhom

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In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic Simulation Dahkki Sobia Ahsan Halim, Muhammad Waqas, Ajmal Khan, Ahmed Al-Harrasi

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Drug Repurposing of FDA Compounds against α-Glucosidase for the Treatment of Type 2 Diabetes: Insights from Molecular Docking and Molecular Dynamics Simulations Dahkki Rebwar Saeed M. Rashid, Selin Temurlu, Arwa Abourajab, Pelin Karsili, Meltem Dinleyici, Basma Al-Khateeb, Huriye Icil

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Structure-guided drug repurposing identifies aristospan as a potential inhibitor of β-lactamase: insights from virtual screening and molecular dynamics simulations Dahkki Moyad Shahwan, Moyad Shahwan, Mohd Shahnawaz Khan, Azna Zuberi, Nojood Altwaijry, Anas Shamsi

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Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses Dahkki Keli Zong, Keli Zong, Chaochun Wei, Wei Li, Jiajun Ruan, Susu Zhang, Jingjing Li, Xiaojing Liu, Xu Zhao, Ruiyuan Cao, Hong Yan, Xingzhou Li

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QSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against <i>Mycobacterium tuberculosis</i> Dahkki Jhesua Valencia, Vivian Rubio, Gloria Puerto, Luisa Vasquez, Anthony Bernal, José R. Mora, Sebastian A. Cuesta, José Luis Paz, Braulio Insuasty, Rodrigo Abonia, Jairo Quiroga, Alberto Insuasty, Andres Coneo, Oscar Vidal, Edgar Márquez, Daniel Insuasty

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