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Journal of Biomolecular Structure & Dynamics|December 28, 2022
Synthesis, characterization and docking studies of benzenesulfonamide derivatives containing 1,2,3-triazole as potential ınhibitor of carbonic anhydrase I-II enzymesSeyit Ali Güngör, Muhammet Köse, Mehmet Tümer, et al.Journal of Biomolecular Structure & Dynamics|December 28, 2022
SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulationsLohith Tumakuru Nagarajappa, Krishna Ravi Singh, Bienfait Kabuyaya Isamura, et al.Journal of Biomolecular Structure & Dynamics|December 28, 2022
Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of Zingiber speciesAnanya Nayak, Ayushman Gadnayak, Khirabdhi Tanaya Dash, et al.Journal of Biomolecular Structure & Dynamics|December 28, 2022
A comprehensive computer simulation insight into inhibitory mechanisms of EGCG and NQTrp ligands on amyloid-beta assemblies as the Alzheimer's disease insigniaHamed Zahraee, Seyed Shahriar Arab, Zahra Khoshbin, et al.Journal of Biomolecular Structure & Dynamics|December 29, 2022
Design, synthesis, characterizing and DFT calculations of a binary CT complex co-crystal of bioactive moieties in different polar solvents to investigate its pharmacological activityMaidul Islam, Ishaat M Khan, Sonam Shakya, et al.Journal of Biomolecular Structure & Dynamics|November 30, 2022
In silico analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathwayPedro Pauletto, Marco Bortoli, Folorunsho Omage Bright, et al.Journal of Biomolecular Structure & Dynamics|December 23, 2022
Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosineNeha Agarwal, Aysha Fatima, Prabuddha Bhattacharya, et al.Journal of Biomolecular Structure & Dynamics|December 21, 2022
Repurposing antibiotics as potent multi-drug candidates for SARS-CoV-2 delta and omicron variants: molecular docking and dynamicsTalia Serseg, Abderahmane Linani, Khedidja Benarous, et al.Journal of Biomolecular Structure & Dynamics|December 22, 2022
A computational approach to discover antioxidant and anti-inflammatory attributes of silymarin derived from Silybum marianum by comparison with hydroxytyrosolAnnu Verma, Ritu Jakhar, Dev Kumar, et al.Journal of Biomolecular Structure & Dynamics|December 13, 2022
Identification and screening of potential inhibitors obtained from Plumeria rubra L. compounds against type 2 diabetes mellitusSubhajit Hazra, Abdul Aziz, Sameer SharmaPageof 931