We present a model to describe the physics of chemoreception in processes determined by competitive ligand binding. Our model describes the competition between various populations, such as ligands vs. blockers and receptors vs. decoys, in protein activation when diffusion is rate-determining. Full spatio-temporal solutions can be obtained numerically. The model structure is kept simple enough as to permit its easy generalization to describe a large subset of the manifold of possible situations occurring in nature. The power and simplicity of the proposed method are exhibited through the solution of several examples which are discussed in detail.
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http://dx.doi.org/10.1016/s0301-4622(98)00224-5 | DOI Listing |
J Cheminform
January 2025
School of Systems Biomedical Science, Soongsil University, 369 Sangdo-ro, Dongjak-gu, 06978, Seoul, Republic of Korea.
G protein-coupled receptors (GPCRs) play vital roles in various physiological processes, making them attractive drug discovery targets. Meanwhile, deep learning techniques have revolutionized drug discovery by facilitating efficient tools for expediting the identification and optimization of ligands. However, existing models for the GPCRs often focus on single-target or a small subset of GPCRs or employ binary classification, constraining their applicability for high throughput virtual screening.
View Article and Find Full Text PDFBMC Genomics
January 2025
Key Laboratory of Breeding Biotechnology and Sustainable Aquaculture, Institute of Oceanology, Chinese Academy of Sciences, Qingdao, China.
Background: Due to sexual dimorphism in growth of penaeid shrimp, all-female cultivation is desirable for the aquaculture industry. 17β-estradiol (E2) has the potential to induce the male-to-female sex reversal of decapod species. However, the mechanisms behind it remain poorly understood.
View Article and Find Full Text PDFSci Rep
January 2025
Research Institute, National Cancer Center, Goyang-si, 10408, Gyeonggi, Republic of Korea.
The VHL-containing cullin-RING E3 ubiquitin ligase (CRL2) complex is an E3 ligase commonly used in targeted protein degradation (TPD). Hydroxyproline-based ligands that mimic VHL substrates have been developed as anchor molecules for proteolysis-targeting chimeras (PROTACs) in TPD. To expand the chemical space for VHL ligands, we conducted fragment screening using VHL-ELOB-ELOC (VBC) proteins.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Immunology, Genetics and Pathology, Uppsala University, Rudbeck Laboratory, C11, 75185, Uppsala, Sweden.
The existence of transmissible amyloid fibril strains has long intrigued the scientific community. The strain theory originates from prion disorders, but here, we provide evidence of strains in systemic amyloidosis. Human AA amyloidosis manifests as two distinct clinical phenotypes called common AA and vascular AA.
View Article and Find Full Text PDFSci Rep
January 2025
Amrita School of Artificial Intelligences, Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, India.
Lung cancer is the leading cause of cancer-related fatalities globally, accounting for the highest mortality rate among both men and women. Mutations in the epidermal growth factor receptor (EGFR) gene are frequently found in non-small cell lung cancer (NSCLC). Since curcumin and CB[2]UN support various medicinal applications in drug delivery and design, we investigated the effect of curcumin and CB[2]UN-based drugs in controlling EGFR-mutant NSCLC through a dodecagonal computational approach.
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