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Journal of Biomolecular Structure & Dynamics|November 5, 2020
SARS-CoV-2 Mpro inhibitors: identification of anti-SARS-CoV-2 Mpro compounds from FDA approved drugsShiv Bharadwaj, Esam Ibraheem Azhar, Mohammad Amjad Kamal, et al.Scientific Reports|November 12, 2025
Machine learning-guided in Silico identification of Na⁺-NQR inhibitors from Berberis vulgaris and Hydrastis Canadensis phytochemicals against Vibrio choleraeLeena H Bajrai, Mai M El-Daly, Ibrahim A Al-Zahrani, et al.Journal of Receptor and Signal Transduction Research|February 18, 2025
Influencing hair regrowth with EGCG by targeting glycogen synthase kinase-3β activity: a molecular dynamics studyHamid Raza Moqaddasi, Anshul Singh, Shoma Mukherjee, et al.Molecular Diversity|September 3, 2024
Machine learning, network pharmacology, and molecular dynamics reveal potent cyclopeptide inhibitors against dengue virus proteinsMohammed A Imam, Thamir A Alandijany, Hashim R Felemban, et al.Scientific Reports|September 14, 2021
Mechanistic insights into the Japanese encephalitis virus RNA dependent RNA polymerase protein inhibition by bioflavonoids from Azadirachta indicaVivek Dhar Dwivedi, Ankita Singh, Sherif Aly El-Kafraway, et al.Journal of Biomolecular Structure & Dynamics|March 7, 2024
Repurposing of SARS-CoV-2 compounds against Marburg Virus using MD simulation, mm/GBSA, PCA analysis, and free energy landscapeSanjay Kumar, Rajni Dubey, Richa Mishra, et al.Marine Drugs|December 22, 2023
A Multifaceted Computational Approach to Understanding the MERS-CoV Main Protease and Brown Algae Compounds' InteractionHattan S Gattan, Maha Mahmoud Alawi, Leena H Bajrai, et al.Scientific Reports|November 4, 2025
Structural insights into natural compound inhibitors of the human metapneumovirus nucleocapsid protein via molecular dynamics and free energy landscape analysesMaha M Alawi, Raidan M Alyazidi, Leena H Bajrai, et al.Journal of Biomolecular Structure & Dynamics|May 4, 2023
Inhibition of Mycobacterium tuberculosis resuscitation-promoting factor B (RpfB) by microbially derived natural compounds: a computational studyMandeep Chouhan, Prashant Kumar Tiwari, Mahmoud Moustafa, et al.Journal of Biomolecular Structure & Dynamics|May 19, 2024
Allosteric inhibition of dengue virus RNA-dependent RNA polymerase by Litsea cubeba phytochemicals: a computational studyHrithika Panday, Saurabh Kumar Jha, Mohammed Al-Shehri, et al.Pageof 8