Results 41 to 50 of about 94,628 (218)

Cyclic pyrrole-imidazole polyamides targeted to the androgen response element [PDF]

, 2009
Hairpin pyrrole−imidazole (Py-Im) polyamides are a class of cell-permeable DNA-binding small molecules that can disrupt transcription factor−DNA binding and regulate endogenous gene expression.
Chenoweth, David M., Dervan, Peter B., Dose, Christian, Harki, Daniel A., Phillips, John W.   +4 more
core   +2 more sources

ADMET-PrInt: Evaluation of ADMET Properties: Prediction and Interpretation

Journal of Chemical Information and Modeling
Great progress in the development of computational strategies for drug design applications has revolutionized the process of searching for new drugs. Although the focus of in silico strategies is still put on the provision of the desired activity of a compound to the considered target, characterization of a compound in terms of its physicochemical and ...
Ewelina Jamrozik, Marek Śmieja, Sabina Podlewska   +2 more
openaire   +3 more sources

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

MOFs for next-generation cancer therapeutics through a biophysical approach—a review

Frontiers in Bioengineering and Biotechnology
Metal-organic frameworks (MOFs) have emerged as promising nanocarriers for cancer treatment due to their unique properties. Featuring high porosity, extensive surface area, chemical stability, and good biocompatibility, MOFs are ideal for efficient drug ...
Leon Bernet Shano, Subramani Karthikeyan, Lourdusamy John Kennedy, Shanmugavel Chinnathambi, Ganesh N. Pandian   +4 more
doaj   +1 more source

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Frontiers in Bioscience-Landmark, 2023
Background: Trans-[Cu (quin)2(EtOH)2], a new copper (II) complex, was characterized using a variety of computational techniques to explore its biological role in pharmacological applications. Methods: The computational methods included density functional
Rageh K. Hussein, Ahmed M. El-Khayatt, Omar K. Al Duaij, Ahmed M. Alkaoud   +3 more
doaj   +1 more source

Functionalized hyperbranched polymers via olefin metathesis [PDF]

, 2009
Hyperbranched polymers are highly branched, three-dimensional macromolecules which are closely related to dendrimers and are typically prepared via a one-pot polycondensation of AB_(n≥2) monomers.^1 Although hyperbranched macromolecules lack the ...
Gorodetskaya, Irina A., Gorodetsky, Alon A., Grubbs, Robert H., Vinogradova, Ekaterina V.   +3 more
core   +1 more source

The Living ROMP of trans-Cyclooctene [PDF]

, 2009
The living ring-opening metathesis polymerization (ROMP) of trans-cyclooctene (tCO) was investigated. ROMP of tCO in the presence of PPh_3 in THF leads to the formation of narrowly dispersed polycyclooctene (PCO).
Conrad, Rosemary M., Grubbs, Robert H., Walker, Ron   +2 more
core   +2 more sources

Spectral Decomposition of Chemical Semantics for Activity Cliffs‐Aware Molecular Property Prediction

Advanced Science, EarlyView.
PrismNet mimics chemical intuition by functioning as a computational prism, refracting molecular graphs into complementary semantic views and spectral frequencies. This dual‐decomposition strategy effectively captures both global topologies and subtle “activity cliff” perturbations.
Chaoyang Xie, Junhu Xu, Guangyi Huang, Shihang Wang, Mutian He, Xinyu Dong, Huiyang Hong, Xiaojun Yao, Qi Wang, Yuquan Li   +9 more
wiley   +1 more source

In Silico Studies of Two Biphenyl Based Oxime Containing Ligands

Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, 2021
Two biphenyl based ligands were tested for their molecular docking, ADME and toxicity properties in silico. Molecular docking studies performed with two factors (VEGFR-2 and EGFRK) which are known to be effective in tumor growth. Two ligands were similar
Bülent Dede, Güvenç Görgülü
doaj   +1 more source

Multi‐View Biomedical Foundation Models for Molecule‐Target and Property Prediction

Advanced Science, EarlyView.
Molecular foundation models can provide accurate predictions for a large set of downstream tasks. We develop MMELON, an approach that integrates pre‐trained graph, image, and text foundation models and validate our multi‐view model on over 120 tasks, including GPCR binding.
Parthasarathy Suryanarayanan, Yunguang Qiu, Shreyans Sethi, Diwakar Mahajan, Hongyang Li, Yuxin Yang, Elif Eyigoz, Aldo Guzmán‐Sáenz, Daniel E. Platt, Timothy H. Rumbell, Kenney Ng, Sanjoy Dey, Myson Burch, Bum Chul Kwon, Pablo Meyer, Feixiong Cheng, Jianying Hu, Joseph A. Morrone   +17 more
wiley   +1 more source