Results 181 to 190 of about 620,275 (284)

In silico vaccine [PDF]

Nature Biotechnology, 2008
openaire   +1 more source

A Virtual Clinical Trial of Psychedelics to Treat Patients With Disorders of Consciousness

Advanced Science, EarlyView.
Disorders of consciousness after severe brain injury are marked by reduced complexity of brain activity and limited treatment options. Using personalized whole‐brain models, this study shows that simulated lysergic acid diethylamide (LSD) and psilocybin shift patient brain dynamics closer to criticality.
Naji L.N. Alnagger, Paolo Cardone, Charlotte Martial, Yonatan Sanz Perl, Iván Mindlin, Jacobo D Sitt, Leor Roseman, Robin Carhart‐Harris, David Nutt, Pablo Mallaroni, Natasha Mason, Johannes G Ramaekers, Vincent Bonhomme, Steven Laureys, Gustavo Deco, Olivia Gosseries, Pablo Núñez, Jitka Annen   +17 more
wiley   +1 more source

A nociceptor excitability test for identifying alterations of the Nav1.7 channels in humans. [PDF]

Pain
Mørch CD, Poulsen AH, Kesdoğan AB, Rämisch S, Lampert A, Andersen OK, Tigerholm J.   +6 more
europepmc   +1 more source

Structure‐Based Development of Ultra‐Broad‐Spectrum 3C‐Like Protease Inhibitors

Advanced Science, EarlyView.
This study provides an in‐depth analysis of the substrate binding pocket of 3CLpros across all coronavirus species using bioinformatics and structural insights, revealing the critical impact of S2/S4 subsite diversity on the broad‐spectrum activity of approved therapeutics.
Haixia Su, Tianqing Nie, Guofeng Chen, Muya Xiong, Yumin Zhang, Guoqing Wu, Mengyuan You, Hang Xie, Jian He, Yanchao Xiong, Hangchen Hu, Wenfeng Zhao, Minjun Li, Gengfu Xiao, Leike Zhang, Yechun Xu   +15 more
wiley   +1 more source

Genotoxicity risk assessment of a 7-hydroxymitragynine-enriched Kratom preparation: An integrated in silico and in vitro approach. [PDF]

Toxicol Rep
Harnkit N, Sahad T, Noonate I, Primpai P, Radapong S, Pipatrattanaseree W, Sincharoenpokai P, Chamnanpuen P.   +7 more
europepmc   +1 more source

A Self‐Organized Liquid Reaction Container for Cellular Memory

Advanced Science, EarlyView.
How cells restore epigenetic information lost during replication is not known. This work proposes a mechanism based on the formation of biomolecular condensates. These condensates are induced by the chromosome itself and serve as reaction vessels for reconstructing missing epigenetic markers.
Sukanta Mukherjee, Enrico Skoruppa, Holger Merlitz, Jens‐Uwe Sommer, Helmut Schiessel   +4 more
wiley   +1 more source

In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors. [PDF]

J Comput Aided Mol Des
Ogawa H, Ohta M, Ikeguchi M.
europepmc   +1 more source

Design of Single‐Atom Catalysts Anchored in N‐Doped Biphenylene Using Symbolic Regression for Electrocatalytic Nitrate Reduction to Ammonia

Advanced Science, EarlyView.
A high‐throughput in silico calculations for NO3RR based on transition metal doped and nitrogen decorated biphenylene network are performed. A symbolic regression is designed to capture the hidden descriptors of NO3RR for hyper dimensional system entailing large geometric variability.
Zheng Shu, Zhangsheng Shi, Huaxian Jia, Huifang Xu, Zian Xu, Zhongheng Li, Man‐Fai Ng, Teck Leong Tan, Fuqiang Huang, Yongqing Cai   +9 more
wiley   +1 more source

Correction: Targeted modulation of MMP9 and GRP78 via molecular interaction and in silico profiling of Curcuma caesia rhizome metabolites: A computational drug discovery approach for cancer therapy. [PDF]

PLoS One
Desai M, Bhattacharya S, Mehta S, Joshi K, Solanki MB, Akhani T, Viehmannová I, Cusimamani EF.   +7 more
europepmc   +1 more source

Dipiperazine‐Phenyl Derivatives Based on Convergent Molecular Platforms Can Reverse Multidrug Resistance in Gram‐Negative Bacteria by Inhibiting Efflux and Permeabilizing Cell Membranes

Advanced Science, EarlyView.
By integrating a convergent molecular platform strategy, this study designed a novel dual‐target C5 to combat multidrug‐resistant Gram‐negative bacteria. C5 synergistically enhances antibiotic efficacy by inhibiting efflux pumps and increasing bacterial membrane permeability.
Jiale Dong, Ting Guo, Yi Huang, Yangchun Ma, Weijin Chen, Jie Xue, Jun Jiang, Enhui Dong, Yue Kong, Hang Ding, Wenlong Zhang, Shutao Ma   +11 more
wiley   +1 more source