Results 41 to 50 of about 163,670 (314)

Molecular modelling of meso- and nanoscale dynamics [PDF]

, 2008
Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
core  

Investigation of Interactions Between the Protein M^Pro and the Vanadium Complex VO(metf)₂∙H₂O: A Computational Approach for COVID-19 Treatment

Biophysica
Since 2020, the attention of the scientific community has been focused on the overwhelming COVID-19 pandemic, the infectious disease caused by the coronavirus that has affected populations worldwide.
Camila A. Tavares, Eduardo F. Benedito, Taináh M. R. Santos, Rodrigo M. Santos, Teodorico C. Ramalho   +4 more
doaj   +1 more source

On the Integration of In Silico Drug Design Methods for Drug Repurposing

Frontiers in Pharmacology, 2017
Drug repurposing has become an important branch of drug discovery. Several computational approaches that help to uncover new repurposing opportunities and aid the discovery process have been put forward, or adapted from previous applications. A number of
Eric March-Vila, Luca Pinzi, Noé Sturm, Annachiara Tinivella, Ola Engkvist, Hongming Chen, Giulio Rastelli   +6 more
doaj   +1 more source

Increased Risk of Sarcomas in Children With Congenital Anomalies: Findings From the Genetic Overlap Between Anomalies and Cancer in Kids (GOBACK) Registry Linkage Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Pediatric sarcomas are a heterogeneous group of tumors that contribute disproportionately to cancer mortality in children. Although congenital anomalies are among the strongest known risk factors for childhood cancer, the risk of specific sarcoma subtypes among affected individuals has not yet been thoroughly evaluated. Procedure We
Russ Wolters, Ji Yun Tark, Tiffany M. Chambers, Tania A. Desrosiers, Michael E. Scheurer, Charles Shumate, Wendy N. Nembhard, Mahsa M. Yazdy, Eirini Nestoridi, Amanda E. Janitz, Jean Paul Tanner, Russell S. Kirby, Jason L. Salemi, Yao Yu, Chad D. Huff, Sharon E. Plon, Philip J. Lupo, Jeremy M. Schraw   +17 more
wiley   +1 more source

Structural investigation of human cystine/glutamate antiporter system xc− (Sxc−) using homology modeling and molecular dynamics

Frontiers in Molecular Biosciences, 2022
The cystine/glutamate antiporter system xc− (Sxc−) belongs to the SLC7 family of plasma membrane transporters. It exports intracellular glutamate along the latter’s concentration gradient as a driving force for cellular uptake of cystine.
Tran Dieu Hang, Huynh Minh Hung, Pauline Beckers, Nathalie Desmet, Mohamed Lamrani, Ann Massie, Emmanuel Hermans, Kenno Vanommeslaeghe   +7 more
doaj   +1 more source

Enteropathogenic E. coli shows delayed attachment and host response in human jejunum organoid‐derived monolayers compared to HeLa cells

FEBS Letters, EarlyView.
Enteropathogenic E. coli (EPEC) infects the human intestinal epithelium, resulting in severe illness and diarrhoea. In this study, we compared the infection of cancer‐derived cell lines with human organoid‐derived models of the small intestine. We observed a delayed in attachment, inflammation and cell death on primary cells, indicating that host ...
Mastura Neyazi, Pilar Samperio Ventayol, Natalie Burkard, Nicolas Schlegel, Carmen Aguilar, Sina Bartfeld   +5 more
wiley   +1 more source

System-agnostic prediction of pharmaceutical excipient miscibility via computing-as-a-service and experimental validation

Scientific Reports
We applied computing-as-a-service to the unattended system-agnostic miscibility prediction of the pharmaceutical surfactants, Vitamin E TPGS and Tween 80, with Copovidone VA64 polymer at temperature relevant for the pharmaceutical hot melt extrusion ...
Georgios S. E. Antipas, Regina Reul, Kristin Voges, Samuel O. Kyeremateng, Nikolaos A. Ntallis, Konstantinos T. Karalis, Lukasz Miroslaw   +6 more
doaj   +1 more source

Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls

Molecules, 2015
he present art of drug discovery and design of new drugs is based on suicidal irreversible inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition.
Hezekiel Mathambo Kumalo, Soumendranath Bhakat, Mahmoud E. S. Soliman   +2 more
doaj   +1 more source

Microwave-Assisted Synthesis, Characterization, and Biological Activity of New Copper (II) Complex with Sulfonamide

Chemistry Proceedings, 2023
A fast and efficient synthesis was carried out to obtain a new derivative of an organometallic complex. This synthesis involved the complexation of a sulfonamide derived from phenylpiperazine with copper (II).
Rania Bahadi, Malika Berredjem, Rayenne Redjemia, Chahrazed Benzaid   +3 more
doaj   +1 more source

Organoids in pediatric cancer research

FEBS Letters, EarlyView.
Organoid technology has revolutionized cancer research, yet its application in pediatric oncology remains limited. Recent advances have enabled the development of pediatric tumor organoids, offering new insights into disease biology, treatment response, and interactions with the tumor microenvironment.
Carla Ríos Arceo, Jarno Drost
wiley   +1 more source