Results 91 to 100 of about 15,691 (309)

Interpreting the effects of DNA polymerase variants at the structural level

Molecular Oncology, EarlyView.
Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi, Karolina Krzesińska, Ludovica Beltrame, Pablo Sánchez‐Izquierdo Besora, Matteo Tiberti, Mef Nilbert, Anna Rohlin, Elena Papaleo   +7 more
wiley   +1 more source

Solvate Prediction for Pharmaceutical Organic Molecules with Machine Learning [PDF]

, 2019
Methods to predict crystallization behavior for active pharmaceutical ingredients (APIs) can serve as an important guide in small molecule pharmaceutical development.
Xiaorong He (2662138), Keith Horspool (3992564), Dongyue Xin (1316298), Nina C. Gonnella (1479187)   +3 more
core   +3 more sources

Crystal structure of 2,5-bis(4-methylpyridin-2-yl)pyrazine chloroform disolvate

Acta Crystallographica Section E, 2014
The heterocyclic molecule in the title solvate, C16H14N4·2CHCl3, possesses inversion symmetry, with the inversion centre situated at the centre of the pyrazine ring. The outer pyridine rings are inclined to the central pyrazine ring by 4.89 (9)°.
Laurette Schmitt, Helen Stoeckli-Evans
doaj   +1 more source

Stimulator of interferon genes agonist augmented antitumor immunity of osimertinib in Egfr‐mutated lung cancer

Molecular Oncology, EarlyView.
Combining osimertinib with the STING agonist ADU‐S100 activates innate and adaptive immunity to overcome the non‐inflamed microenvironment of Egfr‐mutant lung cancer. This combination increases NK and CD8+ T‐cell infiltration, associated with activation of the STING‐IRF3 pathway and local immunogenic cell death.
Jun Nishimura, Tadahiro Kuribayashi, Johannes Brägelmann, Sachi Okawa, Masataka Taoka, Shunta Mori, Tomoka Nishimura, Takaaki Tanaka, Go Makimoto, Kiichiro Ninomiya, Kammei Rai, Eiki Ichihara, Ryohei Katayama, Katsuyuki Hotta, Masahiro Tabata, Yosuke Togashi, Yoshinobu Maeda, Martin L. Sos, Katsuyuki Kiura, Kadoaki Ohashi   +19 more
wiley   +1 more source

Loss of IGF‐1R impairs DNA‐PKcs recruitment to chromatin leading to defective end‐joining

Molecular Oncology, EarlyView.
IGF‐1R promotes radioresistance by facilitating DNA‐PKcs recruitment to chromatin, enabling non‐homologous end‐joining (NHEJ) repair of double‐strand breaks. Inhibition or loss of IGF‐1R disrupts this recruitment to damage sites, driving compensatory reliance on microhomology‐mediated end‐joining (MMEJ) repair.
Matthew O. Ellis, Jack V. Mills, Wojciech Niedzwiedz, Valentine M. Macaulay   +3 more
wiley   +1 more source

Solvate ionic liquids as reaction media for electrocyclic transformations [PDF]

, 2016
Solvate ionic liquids (SILs) consisting of lithium bis(trifluoromethylsulfonyl)imide dissolved in tri-or tetraglyme have recently emerged as a novel class of ionic liquids.
DJ Eyckens (14451150), Luke Henderson (13082367), Y Gibert (13309161), BL Fox (14466165), P Yoganantharajah (13545190), ME Champion (15799187), T Welton (13668070)   +6 more
core  

Acetoguanamine N,N-dimethylformamide solvate [PDF]

, 2008
The structure of acetoguanamine (or 2,4-diamino-6-methyl-1,3,5-triazine) has been determined as the N,N-dimethylformamide solvate, C4H7N5·C3H7NO. The molecular components are associated in the crystal structure to form ribbons stabilized by three N&#
Gustavo Portalone, PORTALONE, Gustavo
core   +1 more source

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

Molecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka, Wioleta Cieślik, Wojciech Płaziński, Katarzyna Stępnik, Anna Boguszewska‐Czubara, Elżbieta Kot, Robert Musioł, Mateusz Jasica, Anna Mrozek‐Wilczkiewicz, Katarzyna Malarz   +9 more
wiley   +1 more source

Stemofoline ethyl acetate solvate [PDF]

, 2009
Crystals of the title compound, C22H29NO5·C4H8O2, {[systematic name: (2R,3R,5R,5aS,6R,8aR,9S)-(5Z)-5-[3-butyltetrahydro-6-methyl-2,5-methano-4,3,8a-[1]propanyl[3]ylidenefuro[3,2-f][1,4]oxazepin-7(5H)-ylidene]-4-methoxy-3-methylfuran-2(5H)-one ...
Stephen G. Pyne, Pyne, SG, Ung, Alison T, Pyne, Stephen G, Araya Jatisatienr, Mungkornasawakul, P, Willis, AC, Alison T. Ung, Ung, AT, Pyne, S, Ung, A, Mungkornasawakul, Pitchaya, Willis, A, Jatisatienr, Araya, Willis, Anthony, Pitchaya Mungkornasawakul, Anthony C. Willis, Jatisatienr, A   +17 more
core   +1 more source

In vitro and in silico modelling of ROS1‐positive non‐small cell lung cancer reveals fusion‐dependent tyrosine kinase inhibitor responses

Molecular Oncology, EarlyView.
Drug resistance limits treatment success in a subset of lung cancers driven by ROS1 gene alterations. Using patient‐derived cells and computer simulations, we studied three key mutations and how they affect five targeted drugs. The mutations reduced drug effectiveness in different ways by altering protein structure and behavior.
Farhan Ul Haq, Marc Terrones, Felicia Rodrigues Fortes, Anne Schepers, Alessia Denis, Christophe Deben, Ken Op de Beeck, Guy Van Camp, Geert Vandeweyer   +8 more
wiley   +1 more source