Article
Chemistry, Physical
Niki Baccile, Alexandre Poirier, Chloe Seyrig, Patrick Le Griel, Javier Perez, Daniel Hermida-Merino, Petra Pernot, Sophie L. K. W. Roelants, Wim Soetaert
Summary: This study demonstrates the chameleonic self-assembly behavior of a low molecular weight amphiphile, which can form various phases depending on pH, temperature, and counterions. This compound shows rich phase behavior and has potential applications in biocompatible and biodegradable self-assembled materials.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Lianne H. E. Wieske, Yoseph Atilaw, Vasanthanathan Poongavanam, Mate Erdelyi, Jan Kihlberg
Summary: The ability of molecules to adjust their conformations based on the polarity of the environment, known as molecular chameleonicity, is important for drugs to have high solubility and cell permeability. NMR spectroscopy revealed that flexible drugs showed significant conformational flexibility in both polar and non-polar environments, and this flexibility allowed them to adopt conformations with lower polar surface area, enhancing their membrane permeability and oral absorption.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Pharmacology & Pharmacy
Giuseppe Ermondi, Diego Garcia Jimenez, Matteo Rossi Sebastiano, Jan Kihlberg, Giulia Caron
Summary: The capacity of molecules to adapt their conformations may help in the discovery of orally bioavailable drugs. Current computational methods cannot predict the chameleonic behavior of degraders, and experimental evidence is still necessary. This study uses a passively cell-permeable degrader to benchmark two conformational sampling algorithms and provides key points for improving computational tools to reproduce molecular chameleonicity.
Article
Chemistry, Medicinal
Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg
Summary: Conformational analysis is crucial for the design of bioactive molecules, and it becomes even more challenging for macrocycles due to their unique characteristics. In this study, we simulated the conformations of five designed macrocycles and verified the results against experimental measurements. Our simulations accurately predicted the intramolecular interactions and revealed a solvent-induced conformational switch of the macrocyclic ring. This provides a foundation for the rational design of molecular chameleons that can adapt to different environments.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Multidisciplinary
Michael Kathan, Stefano Crespi, Axel Troncossi, Charlotte N. Stindt, Ryojun Toyoda, Ben L. Feringa
Summary: This study reports on how ring strain influences the rotation of a molecular motor and demonstrates the control of motor activity by adjusting the size of macrocycles. Smaller macrocycles only undergo photochemical reactions, while larger macrocycles can complete a full rotational cycle but are affected by thermal helix inversion.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Biochemistry & Molecular Biology
Ling Sun, Lei Yang, Meixiang Yue, Xialiang Ding, Yazhen Wang, Yuhan Liu, Wenjing Sun
Summary: This study obtained low molecular weight Gellan gum (L-GG) directly produced by a mutant strain of Sphingomonas paucimobilis ATCC 31461. The L-GG had a lower molecular weight and higher yield compared to the initial GG (I-GG). Analysis showed similar monosaccharide composition and structural patterns between L-GG and I-GG, indicating a decrease in molecular weight. L-GG also exhibited improved texture and taste properties.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Polymer Science
Gokce Kurt, Alper Kasgoz
Summary: The study found that increasing molecular weight enhances the creep resistance of polymer samples, while variations in polydispersity index do not significantly affect creep strain values. Additionally, a decrease in crystalline structure in the polymer leads to an increase in creep strain values.
JOURNAL OF APPLIED POLYMER SCIENCE
(2021)
Article
Polymer Science
Yi Wang, Xinwei Wang, Jiabin Fu, Junrong Yu, Yan Wang, Zuming Hu
Summary: This study investigates the tensile properties of uUltra-high molecular weight polyethylene (UHMWPE) fibers by using mixed solvents with improved solubility. By introducing olive oil (OO) as a poor solvent for pre-swelling UHMWPE in decalin, UHMWPE fibers with high molecular weight and low entanglement are prepared using paraffin oil as spinning solvent. The addition of 20 wt% OO results in significant molecular chain disentanglement, higher molecular weight retention, and improved tensile strength and modulus of the obtained UHMWPE fibers.
JOURNAL OF APPLIED POLYMER SCIENCE
(2023)
Article
Agriculture, Multidisciplinary
Qiao-Yun Li, Zu-Man Dou, Chun Chen, Yue-Ming Jiang, Bao Yang, Xiong Fu
Summary: This study found that the molecular weight of blackberry polysaccharides has an impact on their metabolic characteristics. Lower molecular weight polysaccharides are more easily degraded and utilized by intestinal microbiota, with a faster production rate of short-chain fatty acids.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Polymer Science
Vishal Gavande, Mingi Jeong, Won-Ki Lee
Summary: This study investigated the blending performance of ultra-high molecular weight polypropylene (UHMWPP) with high-density polyethylene (PE) and maleic anhydride grafted-polyethylene (mPE). It was found that the optimal comprehensive mechanical properties were achieved when the UHMWPP content reached approximately 50 wt%, although the elongation properties did not match those of pure PE or mPE. In addition, the tensile strength of PE/UHMWPP blends significantly decreased with decreasing UHMWPP content, while the mPE/UHMWPP blends showed minimal changes in tensile strength. Furthermore, the melt index of the blend system was substantially reduced when the UHMWPP content exceeded 10% by weight.
Article
Materials Science, Paper & Wood
Tien Van Pham, Vladimir Biziks, Carsten Mai
Summary: The study showed that using low molecular weight phenol-formaldehyde (LMW PF) resin can significantly improve the strength and dimensional stability of lightweight strand boards (SBs), especially when the material density is low.
WOOD MATERIAL SCIENCE & ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Yi Wang, Jiabin Fu, Junrong Yu, Qingquan Song, Jing Zhu, Yan Wang, Zuming Hu
Summary: The use of supercritical carbon dioxide treatment can enhance the tensile strength of UHMWPE fibers, improve the disentanglement effect, increase the molecular weight of the fibers, and enhance the thermal behavior and crystallization performance.
ADVANCED FIBER MATERIALS
(2022)
Article
Environmental Sciences
Zhiqiang Shi, Haiyan Du, Changhui Wang, Huacheng Xu
Summary: Dissolved organic matter (DOM) is commonly found in natural waters and has significant effects on the toxicity of heavy metals. This study investigated the MW-dependent heterogeneities in the bioaccumulation of Pb to Chlorella vulgaris in the presence of DOMs with different molecular weights. The results showed that the presence of bulk DOM can decrease the bioaccumulation of Pb, however, the specific effects were MW- and type-dependent. The content of phenolic-OH was found to play a critical role in altering the bioaccumulation of Pb.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Polymer Science
Nazila Yaghini, Remco Tuinier, Jaap den Doelder
Summary: We present a comprehensive computational model to study the molecular structure development in the recycling extrusion process of LDPE and provide initial guidance based on reported experiments. The model incorporates the effects of scission and crosslinking reactions and offers effective strategies to mitigate computational complexity. The simulations show the shift of molecular weight distribution and branching distribution in recycled LDPE with increasing residence time, with implications for derived properties.
Article
Polymer Science
Takumitsu Kida, Takeyoshi Kimura, Ayaka Eno, Khunanya Janchai, Masayuki Yamaguchi, Yasuhiko Otsuki, Tokutaro Kimura, Tomoaki Mizukawa, Tomoya Murakami, Kazuki Hato, Tomoya Okawa
Summary: The addition of ultra-high-molecular-weight (UHMW) component in polypropylene (PP) enhances its rheological properties and solid-state mechanical properties, leading to highly oriented crystalline structure. This enhancement results in better mechanical performance in PP films containing UHMW component compared to those without UHMW component, regardless of the direction of tensile deformation.
Article
Biochemistry & Molecular Biology
Vinita Lukose, Lingqi Luo, Dima Kozakov, Sandor Vajda, Karen N. Allen, Barbara Imperiali
Editorial Material
Oncology
Sandor Vajda, Adrian Whitty, Dima Kozakov
Article
Biochemical Research Methods
Bing Xia, Sandor Vajda, Dima Kozakov
Article
Chemistry, Multidisciplinary
Artem B. Mamonov, Mohammad Moghadasi, Hanieh Mirzaei, Shahrooz Zarbafian, Laurie E. Grove, Tanggis Bohnuud, Pirooz Vakili, Ioannis Ch. Paschalidis, Sandor Vajda, Dima Kozakov
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
Article
Multidisciplinary Sciences
Dzmitry Padhorny, Andrey Kazennov, Brandon S. Zerbe, Kathryn A. Porter, Bing Xia, Scott E. Mottarella, Yaroslav Kholodov, David W. Ritchie, Sandor Vajda, Dima Kozakov
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2016)
Article
Biochemistry & Molecular Biology
Tanggis Bohnuud, Lingqi Luo, Shoshana J. Wodak, Alexandre M. J. J. Bonvin, Zhiping Weng, Sandor Vajda, Ora Schueler-Furman, Dima Kozakov
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2017)
Article
Biochemistry & Molecular Biology
Christine Yueh, David R. Hall, Bing Xia, Dzmitry Padhorny, Dima Kozakov, Sandor Vajda
JOURNAL OF MOLECULAR BIOLOGY
(2017)
Article
Biochemical Research Methods
Dima Kozakov, David R. Hall, Bing Xia, Kathryn A. Porter, Dzmitry Padhorny, Christine Yueh, Dmitri Beglov, Sandor Vajda
Article
Chemistry, Organic
Adrian Whitty, Lauren A. Viarengo, Mengqi Zhong
ORGANIC & BIOMOLECULAR CHEMISTRY
(2017)
Article
Biochemistry & Molecular Biology
Sandor Vajda, Christine Yueh, Dmitri Beglov, Tanggis Bohnuud, Scott E. Mottarella, Bing Xia, David R. Hall, Dima Kozakov
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2017)
Article
Chemistry, Multidisciplinary
Paula C. Ortet, Samantha N. Muellers, Lauren A. Viarengo-Baker, Kristina Streu, Blair R. Szymczyna, Aaron B. Beeler, Karen N. Allen, Adrian Whitty
Summary: Research shows that the binding affinity of Nrf2 for KEAP1 can be replicated in a cyclic 7-mer peptide, achieved through optimizing the conformation of the cyclic compound; Analysis using X-ray crystal structures and machine learning indicates that strain locations in the bound ligand can be identified by observing patterns of subangstrom distortions; Optimizing the cyclic peptide affinity is driven by conformational preorganization associated with specific substitutions and geometries, as well as by reducing strain in the ETGE motif.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Biochemistry & Molecular Biology
Mate Sandor, Franziska G. Thiel, Margit Schmid, Alexandra Demcsak, Nataly C. Morales Granda, Balazs Csaba Nemeth, Sandor Vajda, Andre Hoerning, Miklos Sahin-Toth
Summary: Inborn mutations in the CPA1 gene may lead to misfolding of the protein and are associated with chronic pancreatitis. A novel mutation, p.G250A, was identified in a patient with pancreatic disorder, and its functional properties were similar to another mutation, p.N256K, confirming its pathogenic nature. These mutations result in reduced secretion of CPA1 and endoplasmic reticulum stress. Mutations affecting a specific loop in the protein structure exhibit secretion defects and ER stress in varying degrees, and the severity of ER stress correlates with the secretion defect.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Lauren A. Viarengo-Baker, Lauren E. Brown, Anna A. Rzepiela, Adrian Whitty
Summary: Macrocyclic compounds are increasingly studied for inhibiting challenging drug targets. This study identifies distinct regions in structure-property space for oral and non-oral macrocycle drugs, as well as commercially available synthetic MCs. Thirteen properties are identified for designing synthetic MCs that overlap with oral MC drugs, advancing understanding of bioactive and orally bioavailable MCs.
Review
Pharmacology & Pharmacy
Karlie R. Sharma, Christine M. Colvis, Griffih P. Rodgers, Douglas M. Sheeley
Summary: There are many genes within the druggable genome that have not been studied, and the US National Institutes of Health's program provides resources to explore these genes, with the potential for rapid impact on human health.
DRUG DISCOVERY TODAY
(2024)
Review
Pharmacology & Pharmacy
Mohammad Sameer Khan, B. H. Jaswanth Gowda, Waleed H. Almalki, Tanuja Singh, Amirhossein Sahebkar, Prashant Kesharwani
Summary: Mitochondria-specific functional liposomes hold great potential for cancer therapy. This review discusses the association between mitochondria and tumor formation, as well as the advantages of liposomes in delivering drugs to mitochondria.
DRUG DISCOVERY TODAY
(2024)
Review
Pharmacology & Pharmacy
Choong Yong Ung, Cristina Correia, Hu Li, Christopher M. Adams, Jennifer J. Westendorf, Shizhen Zhu
Summary: With increasing human life expectancy, the global medical burden of chronic diseases is growing. Chronic diseases often involve malfunctioning of multiple organs, and understanding the interorgan crosstalk is crucial to understanding the etiology of chronic diseases. Researchers have proposed the locked-state model (LoSM) and cutting-edge systems biology and artificial intelligence strategies to decipher chronic multiorgan locked states. The findings have important clinical implications for improving treatments for chronic diseases.
DRUG DISCOVERY TODAY
(2024)