Preclinical characteristics of the irreversible pan-HER kinase inhibitor neratinib compared with lapatinib : implications for the treatment of HER2-positive and HER2-mutated breast... by Collins, Denis M., Conlon, Neil T., Kannan, Srinivasaraghavan, Verma, Chandra Shekhar, Eli, Lisa D., Lalani, Alshad S., Crown, John

“…An estimated 15-20% of breast cancers overexpress human epidermal growth factor receptor 2 (HER2/ERBB2/neu). Two small-molecule tyrosine kinase inhibitors (TKIs), lapatinib and neratinib, have been approved for the treatment of HER2-positive (HER2+) breast cancer. …”
Get full text

A chemically defined feeder-free system for the establishment and maintenance of the human naive pluripotent state by Szczerbinska, Iwona, Gonzales, Kevin Andrew Uy, Cukuroglu, Engin, Muhammad Nadzim Bin Ramli, Lee, Bertha Pei Ge, Tan, Cheng Peow, Wong, Cheng Kit, Rancati, Giulia Irene, Liang, Hongqing, Göke, Jonathan, Ng, Huck-Hui, Chan, Yun-Shen

“…Here we performed a small-molecule screen to identify compounds that facilitate chemically defined establishment and maintenance of human feeder-independent naive embryonic (FINE) stem cells. …”
Get full text

Mathematical modelling of core regulatory mechanism in p53 protein that activates apoptotic switch by Chong, Ket Hing, Samarasinghe, Sandhya, Kulasiri, Don, Zheng, Jie

“…The constructed model demonstrated how molecular interactions and stress signalling molecule ATM's auto-activation of the p53 network dictate cell fate decisions. …”
Get full text

Chromatin interactions and regulatory elements in cancer : from bench to bedside by See, Yi Xiang, Wang, Benny Zhengjie, Fullwood, Melissa Jane

“…Chromatin interactions may potentially serve as biomarkers, or be modulated via CRISPR therapy and small molecule inhibitors against transcription. However, these methods face challenges that must be resolved and raise questions for further research. …”
Get full text

The necessity of d-Thr in the new antibiotic teixobactin : a molecular dynamics study by Liu, Yang, Li, Weifeng, Chan-Park, Mary B., Mu, Yuguang

“…Here we focus on the chirality of the threonine (Thr) residue, which belongs to the ring motif of teixobactin and plays an important role in the binding with its target, lipid II molecule. We study the structural propensity of the open and closed ring motifs with different chiral Thr residues as well as the teixobactin–lipid II complex with the help of molecular dynamics simulations. …”
Get full text

HCAR1/MCT1 regulates tumor ferroptosis through the lactate-mediated AMPK-SCD1 activity and its therapeutic implications by Zhao, Youbo, Li, Menghuan, Yao, Xuemei, Fei, Yang, Lin, Zhenghong, Li, Zhengguo, Cai, Kaiyong, Zhao, Yanli, Luo, Zhong

“…In this study, we observe that lactate-rich liver cancer cells exhibit enhanced resistance to the ferroptotic damage induced by common ferroptosis inducers such as Ras-selective lethal small molecule 3 (RSL3) and Erastin and that the monocarboxylate transporter 1 (MCT1)-mediated lactate uptake could promote ATP production in hepatocellular carcinoma (HCC) cells and deactivate the energy sensor AMP-activated protein kinase (AMPK), leading to the upregulation of sterol regulatory element-binding protein 1 (SREBP1) and the downstream stearoyl-coenzyme A (CoA) desaturase-1 (SCD1) to enhance the production of anti-ferroptosis monounsaturated fatty acids. …”
Get full text

Molecular phosphorescence in polymer matrix with reversible sensitivity by Wu, Hongwei, Gu, Long, Baryshnikov, Glib V., Wang, Hou, Minaev, Boris F., Ågren, Hans, Zhao, Yanli

“…Herein, ultralong single-molecule phosphorescence (USMP) at room temperature was achieved in the monomer state by coassembling biphenyl and naphthalene derivatives at low density with poly(vinyl alcohol) (PVA), where PVA provides a confined environment to stabilize the triplet state. …”
Get full text

DNA binding and cleavage modes of shishijimicin A by Zhang, Hao, Li, Ruofan, Ba, Sai, Lu, Zhaoyong, Pitsinos, Emmanuel N., Li, Tianhu, Nicolaou, K. C.

“…In addition, double-stranded supercoiled DNA-cleavage experiments with shishijimicin A in competition with known minor groove binders, UV spectroscopic studies, and electrophoretic analysis were utilized to clarify the binding mode of the molecule to DNA. These investigations indicate that shishijimicin A binds to the minor groove of double-stranded DNA and that its β-carboline moiety plays a role in the binding through intercalation. …”
Get full text

Computational design of macrocyclic binders of S100B(ββ): novel peptide theranostics by Kannan, Srinivasaraghavan, Aronica, Pietro G. A., Nguyen, Thanh Binh, Li, Jianguo, Verma, Chandra Shekhar

“…Their altered expression levels have been associated with several human diseases, such as cancer, inflammatory disorders and neurodegenerative conditions, and hence are of interest as a therapeutic target and a biomarker. Small molecule inhibitors of S100B(ββ) have achieved limited success. …”
Get full text

Designing effective organic corrosion inhibitor from first-principles modelling by Yeoh, Boon Loong

“…More importantly, the effects of chemical functionalization of these molecules on the corrosion inhibiting effectiveness have yet been explored. …”
Get full text

First-principles study of nitric oxide reduction reactions for ammonia electrochemical synthesis by Foo, Yong Chean

“…With numerous progresses being made recently for nitrogen reduction reaction (NRR), it is still far from practice, owning to the chemical inertness of nitrogen molecule. Hence, with nitric oxide reduction reaction (NORR) potentially being an option to overcome the difficulties faced in NRR, in this simulation, we would like to explore and trial the possibility of NORR for use in electrochemical synthesis of ammonia by providing a more in-depth and comprehensive analysis. …”
Get full text

Isosteric heats and entropy of adsorption in Henry's law region for carbon and MOFs structures for energy conversion applications by Han, Bo, Chakraborty, Anutosh, Saha, Bidyut Baran

“…The ∆go decreases with higher adsorbent-pore volume and depends on adsorbate molecule size. Employing the proposed driving force concepts, (i) the specific cooing, heating, and COP of the adsorption system, and (ii) the CO2/CH4 storage capacity in the adsorption cell can be projected and analyzed. …”
Get full text

Deep eutectic solvent as green solvent in extraction of biological macromolecules: a review by Ling, Jordy Kim Ung, Hadinoto, Kunn

“…Not unlike the findings from DES extraction of bioactive small molecules, DES extraction of biomacromolecules was concluded to be generally superior to extraction using synthetic organic solvents.…”
Get full text

Second near-infrared light-activatable polymeric nanoantagonist for photothermal immunometabolic cancer therapy by Xu, Cheng, Jiang, Yuyan, Huang, Jingsheng, Huang, Jiaguo, Pu, Kanyi

“…However, traditional regimens using nonselective small-molecule immunomodulators lead to the off-target adverse effects and insufficient therapeutic outcomes. …”
Get full text

Activatable polymer nanoenzymes for photodynamic immunometabolic cancer therapy by Zeng, Ziling, Zhang, Chi, Li, Jingchao, Cui, Dong, Jiang, Yuyan, Pu, Kanyi

“…Modulation of immunometabolism to boost cancer immunotherapy is mostly based on small-molecule inhibitors, which often encounter the issues of off-target adverse effects, drug resistance, and unsustainable response. …”
Get full text

Characterization of two carbon allotropes, cyclicgraphene and graphenylene, as semi-permeable materials for membranes by Babicheva, Rita I., Dahanayaka, Madhavi, Liu, Bo, Korznikova, Elena A., Dmitriev, Sergey V., Wu, Mao See, Zhou, Kun

“…The use of these carbon allotropes for water treatment could be a less costly alternative to the application of graphene materials having the size of intrinsic pores insufficient for water molecule penetration.…”
Get full text

The promising immune checkpoint LAG-3 in cancer immunotherapy: from basic research to clinical application by Huo, Jin-Ling, Wang, Ya-Tao, Fu, Wen-Jia, Lu, Nan, Liu, Zhang-Suo

“…To date, many LAG-3 inhibitors have been reported, which can be divided into monoclonal antibody, double antibody, and small molecule drug, some of which have entered the clinical research stage. …”
Get full text

Nonequilibrium self-organization of lipids into hierarchically ordered and compositionally graded cylindrical smectics by Ho, James Chin Shing, Su, Wan-Chih, Wang, Xuan Chun, Parikh, Atul N., Liedberg, Bo

“…We propose that kinetic differences in the information processing of hydration characteristics of individual molecules while expending energy dictate this novel behavior of lipid mixtures undergoing hydration.…”
Get full text

Excimer-based activatable fluorescent sensor for sensitive detection of alkaline phosphatase by Yuan, Fang, Li, Yang, Chen, Zhenjuan, Zhang, Jianjian, Ning, Lulu, Yang, Xiao-Feng, Pu, Kanyi

“…The accurate detection of related biomarkers at early stage is crucial in diagnosis and therapy of cancer. Small molecule fluorescence probes stand out acting as efficient tools to detect biomolecules, especially biomacromolecules. …”
Get full text

Molecular fluorescent and chemiluminescent probes for cancer diagnosis and therapy by Xin, Wei

“…In this thesis, three different research works are introduced and discussed. A dye molecule was embedded into the middle of biocompatible polyester; the presence of the long polymer chains on both sides of the fluorophore minimized the aggregation caused quenching effect, producing highly fluorescent colloidal nanoparticles after incorporation with amphipathic surfactant. …”
Get full text