A review on applications of computational methods in drug screening and design

X Lin, X Li, X Lin - Molecules, 2020 - mdpi.com
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 …

Computational approaches for the design of modulators targeting protein-protein interactions

AU Rehman, B Khurshid, Y Ali, S Rasheed… - Expert opinion on …, 2023 - Taylor & Francis
ABSTRACT Background Protein-protein interactions (PPIs) are intriguing targets for
designing novel small-molecule inhibitors. The role of PPIs in various infectious and …

Computational methods-guided design of modulators targeting protein-protein interactions (PPIs)

Y Qiu, X Li, X He, J Pu, J Zhang, S Lu - European Journal of Medicinal …, 2020 - Elsevier
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 …

[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 …

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 …

tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking

DJ Hsu, RB Davidson, A Sedova… - Journal of Chemical …, 2023 - ACS Publications
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 …

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 …

Probing the Molecular Interactions of A22 with Prokaryotic Actin MreB and Eukaryotic Actin: A Computational and Experimental Study

A Kumar, S Kukal, A Marepalli, S Kumar… - The Journal of …, 2024 - ACS Publications
Actin is a major cytoskeletal system that mediates the intricate organization of
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 …

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 …