A review on applications of computational methods in drug screening and design
Drug development is one of the most significant processes in the pharmaceutical industry.
Various computational methods have dramatically reduced the time and cost of drug …
Various computational methods have dramatically reduced the time and cost of drug …
Computational approaches for the design of modulators targeting protein-protein interactions
ABSTRACT Background Protein-protein interactions (PPIs) are intriguing targets for
designing novel small-molecule inhibitors. The role of PPIs in various infectious and …
designing novel small-molecule inhibitors. The role of PPIs in various infectious and …
Computational methods-guided design of modulators targeting protein-protein interactions (PPIs)
Protein-protein interactions (PPIs) play a pivotal role in extensive biological processes and
are thus crucial to human health and the development of disease states. Due to their critical …
are thus crucial to human health and the development of disease states. Due to their critical …
[HTML][HTML] Modern drug discovery for inflammatory bowel disease: The role of computational methods
TO Johnson, AO Akinsanmi, SA Ejembi… - World Journal of …, 2023 - ncbi.nlm.nih.gov
Inflammatory bowel diseases (IBDs) comprising ulcerative colitis, Crohn's disease and
microscopic colitis are characterized by chronic inflammation of the gastrointestinal tract. IBD …
microscopic colitis are characterized by chronic inflammation of the gastrointestinal tract. IBD …
Structural dynamics-driven discovery of anticancer and antimetastatic effects of diltiazem and glibenclamide targeting urokinase receptor
Y Zhou, M Song, D Xie, S Yan, S Yu, S Xie… - Journal of Medicinal …, 2023 - ACS Publications
Diltiazem and glibenclamide are commonly used hypotensive and antidiabetic drugs. This
study reports the discovery of the potential antitumor and antimetastatic effects of these two …
study reports the discovery of the potential antitumor and antimetastatic effects of these two …
tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking
A critical step in structure-based drug discovery is predicting whether and how a candidate
molecule binds to a model of a therapeutic target. However, substantial protein side chain …
molecule binds to a model of a therapeutic target. However, substantial protein side chain …
Computer-aided drug design boosts RAS inhibitor discovery
G Wang, Y Bai, J Cui, Z Zong, Y Gao, Z Zheng - Molecules, 2022 - mdpi.com
The Rat Sarcoma (RAS) family (NRAS, HRAS, and KRAS) is endowed with GTPase activity
to regulate various signaling pathways in ubiquitous animal cells. As proto-oncogenes, RAS …
to regulate various signaling pathways in ubiquitous animal cells. As proto-oncogenes, RAS …
Probing the Molecular Interactions of A22 with Prokaryotic Actin MreB and Eukaryotic Actin: A Computational and Experimental Study
Actin is a major cytoskeletal system that mediates the intricate organization of
macromolecules within cells. The bacterial cytoskeletal protein MreB is a prokaryotic actin …
macromolecules within cells. The bacterial cytoskeletal protein MreB is a prokaryotic actin …
Identification of potential extracellular signal-regulated protein kinase 2 inhibitors based on multiple virtual screening strategies
R Yang, G Zhao, L Zhang, Y Xia, H Yu, B Yan… - Frontiers in …, 2022 - frontiersin.org
The integration of multiple virtual screening strategies facilitates the balance of
computational efficiency and prediction accuracy. In this study, we constructed an efficient …
computational efficiency and prediction accuracy. In this study, we constructed an efficient …
High throughput screening targeting the dengue NS3-NS5 interface identifies antivirals against dengue, Zika and West Nile viruses
SNY Yang, B Maher, C Wang, KM Wagstaff, JE Fraser… - Cells, 2022 - mdpi.com
Dengue virus (DENV) threatens almost 70% of the world's population, with no effective
therapeutic currently available and controversy surrounding the one approved vaccine. A …
therapeutic currently available and controversy surrounding the one approved vaccine. A …