Results 71 to 80 of about 151,281 (298)

Predictive modeling of visible-light azo-photoswitches’ properties using structural features

Journal of Cheminformatics
In this manuscript we present the strategy for modeling photoswitch properties (maximum absorption wavelength and thermal half-life of photoisomers) of visible-light azo-photoswitches using structural data.
Said Byadi, P. K. Hashim, Pavel Sidorov
doaj   +1 more source

QSPR study of the retention/release property of odorant molecules in pectin gels using statistical methods

Journal of Taibah University for Science, 2017
The ACD/ChemSketch, MarvinSketch, and ChemOffice programmes were used to calculate several molecular descriptors of 51 odorant molecules (15 alcohols, 11 aldehydes, 9 ketones and 16 esters).
Assia Belhassan, Samir Chtita, Tahar Lakhlifi, Mohammed Bouachrine   +3 more
doaj   +1 more source

Engineered extracellular vesicles enriched with the miR‐214/199a cluster enhance the efficacy of chemotherapy in ovarian cancer

Molecular Oncology, EarlyView.
Loss of the miR‐214/199a cluster is associated with recurrence in ovarian cancer. Engineered small extracellular vesicles (m214‐sEVs) elevate miR‐214‐3p/miR‐199a‐5p in tumor cells, suppress β‐catenin, TLR4, and YKT6 signaling, reprogram tumor‐derived sEV cargo, reduce chemoresistance and migration, and enhance carboplatin efficacy and survival in ...
Weida Wang, Ayesha Alvero, Yi Qin, Mingjin Wang, Alexandra Fox, Yanfeng Li, Michael Millman, Amy Kemper, Gil Mor, Xian Shuang Liu, Michael Chopp, Zheng Gang Zhang, Yi Zhang   +12 more
wiley   +1 more source

Cell‐cycle‐specific lesion evolution rather than inhibition of double‐strand‐break repair underpins cisplatin radiosensitization

Molecular Oncology, EarlyView.
We analyze cisplatin–DNA adducts (CDAs) and double‐strand breaks (DSBs) in a cell‐cycle‐dependent manner. We find that CDAs form similarly across all cell cycle phases. DSBs arise only in S‐phase. CDAs might not directly impair DSB repair, but S‐phase DSB lesions evolve in the presence of CDAs and disrupt repair in G2, also causing radiosensitization ...
Ye Qiu, Xixi Lin, Emil Mladenov, Veronika Mladenova, Jürgen Thomale, Ali Sak, Yao Wang, Yunxuan Deng, Eleni Gkika, Martin Stuschke, George Iliakis   +10 more
wiley   +1 more source

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia, Solaro, Roberto, Héberger, Károly, Bertinetto, Carlo   +3 more
core  

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

Estimation of Aniline Point Temperature of Pure Hydrocarbons: A Quantitative Structure−Property Relationship Approach [PDF]

, 2016
In the present work, a quantitative structure−property relationship (QSPR) study is performed to predict the aniline point temperature of pure hydrocarbon components.
Farhad Gharagheizi (1264443), Reza Barzin (2394700), Behnam Tirandazi (2106466)   +2 more
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

Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR

Mathematics, 2020
Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds.
Paulo C. S. Costa, Joel S. Evangelista, Igor Leal, Paulo C. M. L. Miranda   +3 more
doaj   +1 more source

Quantitative structure–property relationships in the pyridine series

Heteroatom Chemistry, 2002
AbstractBy means of the MNDO, AM1, and PM3 methods, standard heats of formation, entropies, ionization potentials, and molecular dipole moments of the pyridine series compounds have been computed. The information on the experimental values of the above quantities has been systematized.
openaire   +1 more source