Results 281 to 290 of about 452,634 (352)

Designing of phenol-based β−carbonic anhydrase1 inhibitors through QSAR, molecular docking, and MD simulation approach

, 2018
Shahzaib Ahamad, Md. Imtaiyaz Hassan, Neeraja Dwivedi   +2 more
openalex   +1 more source

Apoptosis-mediated antiproliferation of A549 lung cancer cells mediated by Eugenia aquea leaf compound 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone and its molecular interaction with caspase receptor in molecular docking simulation. [PDF]

Oncol Lett, 2020
Hadisaputri YE, Cahyana N, Muchtaridi M, Lesmana R, Rusdiana T, Chaerunisa AY, Sufiawati I, Rostinawati T, Subarnas A.   +8 more
europepmc   +1 more source

Machine learning‐augmented molecular dynamics simulations (MD) reveal insights into the disconnect between affinity and activation of ZTP riboswitch ligands

Angewandte Chemie International Edition, Accepted Article.
The challenge of targeting RNA with small molecules necessitates a better understanding of RNA‐ligand interaction mechanisms. However, the dynamic nature of nucleic acids, their ligand‐induced stabilization, and how conformational changes influence gene expression pose significant difficulties for experimental investigation.
Christopher Fullenkamp, Shams Mehdi, Christopher Jones, Logan Tenney, Patricio Pichling, Peri R. Prestwood, Adrian R. Ferré-D'Amaré, Pratyush Tiwary, John Schneekloth   +8 more
wiley   +1 more source

Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether

, 2018
Ilhan Kucuk, Yunus Kaya
openalex   +1 more source

Redirecting the Peptide Cleavage Causes Protease Inactivation

Angewandte Chemie International Edition, Accepted Article.
Cysteine and serine proteases cleave peptides through covalent catalysis by generating a transient adduct with the N‐terminal part of the substrate after releasing its C‐terminal part. We demonstrate the unique redirection of this event leading to strong enzyme inactivation.
Michael Gütschow, Christian Breuer, Jim Küppers, Anna-Christina Schulz-Fincke, Anna Heilos, Carina Lemke, Petra Spiwokowá, Janina Schmitz, Laura Cremer, Marta Frigolé-Vivas, Michael Lülsdorff, Matthias D. Mertens, Filip Wichterle, Miloš Apeltauer, Martin Horn, Erik Gilberg, Norbert Furtmann, Jürgen Bajorath, Ulrike Bartz, Bernd Engels, Michael Mareš   +20 more
wiley   +1 more source

Departing from standard practices: Strategic application of value engineering in the anatomy laboratory to enhance formaldehyde extraction using high‐impact, low‐cost, and low‐maintenance solutions

Anatomical Sciences Education, Volume 18, Issue 3, Page 241-253, March 2025.
Abstract This study describes the process of developing a high‐impact, low‐cost, and low‐maintenance air ventilation system for anatomy facilities. It employed the strategic application of Value Engineering (VE), assuring that the air ventilation system meets contemporary threshold limit values (TLVs) for formaldehyde in the working zone of dissection ...
Jürgen Russ, Niels Hammer
wiley   +1 more source

Molecular investigation of modified β-cyclodextrin and cholesterol inclusion complexes through molecular docking simulations

, 2020
Mochammad Arfin Fardiansyah Nasution, Hanzhola Gusman Riyanto, Endang Saepudin, Tribidasari A. Ivandini   +3 more
openalex   +1 more source

Sustainable biofuel production from fish processing waste: lipase‐catalyzed hydroesterification of tilapia residual oil

Biofuels, Bioproducts and Biorefining, EarlyView.
Abstract Fishing waste and byproducts, whether naturally occurring or from industrial processing, are important sources of high‐value compounds. Fertilizers, biomaterials, cosmetics, biolubricants, and biodiesel are some of the substances that can be obtained from these residues. The objective of this study was to conduct a theoretical and experimental
Patrick da Silva Sousa, Francisco Simão Neto, Paulo Gonçalves de Sousa Junior, Marcos Carlos de Mattos, Maria Alexsandra de Sousa Rios, Aluísio Marques da Fonseca, Diego Lomonaco, José C. S. dos Santos   +7 more
wiley   +1 more source

Kinetic and computational molecular docking simulation study of novel kojic acid derivatives as anti-tyrosinase and antioxidant agents. [PDF]

J Enzyme Inhib Med Chem, 2019
Chen YM, Li C, Zhang WJ, Shi Y, Wen ZJ, Chen QX, Wang Q.   +6 more
europepmc   +1 more source

Altering 15‐Lipoxygenases to 18‐Lipoxygenases and Their Application to the Production of 5,18‐Dihydroxyeicosapentaenoic Acids

Biotechnology and Bioengineering, EarlyView.
15R‐ and 15S‐lipoxygenases (15R‐ and 15S‐LOXs) were engineered into 18R‐ and 18S‐LOXs, respectively. Escherichia coli expressing these enzymes converted eicosapentaenoic acid into 18R‐ and 18S‐hydroxyeicosapentaenoic acids (18R‐ and 18S‐HEPEs), respectively.
Jin Lee, Su‐Hwan Kang, Tae‐Eui Lee, Deok‐Kun Oh   +3 more
wiley   +1 more source