Results 61 to 70 of about 33,280,657 (326)

System-agnostic prediction of pharmaceutical excipient miscibility via computing-as-a-service and experimental validation

Scientific Reports
We applied computing-as-a-service to the unattended system-agnostic miscibility prediction of the pharmaceutical surfactants, Vitamin E TPGS and Tween 80, with Copovidone VA64 polymer at temperature relevant for the pharmaceutical hot melt extrusion ...
Georgios S. E. Antipas, Regina Reul, Kristin Voges, Samuel O. Kyeremateng, Nikolaos A. Ntallis, Konstantinos T. Karalis, Lukasz Miroslaw   +6 more
doaj   +1 more source

Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls

Molecules, 2015
he present art of drug discovery and design of new drugs is based on suicidal irreversible inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition.
Hezekiel Mathambo Kumalo, Soumendranath Bhakat, Mahmoud E. S. Soliman   +2 more
doaj   +1 more source

The identification of novel Mycobacterium tuberculosis DHFR inhibitors and the investigation of their binding preferences by using molecular modelling

Scientific Reports, 2015
It is an urgent need to develop new drugs for Mycobacterium tuberculosis (Mtb) and the enzyme, dihydrofolate reductase (DHFR) is a recognised drug target.
Wei Hong, Yu Wang, Z. Chang, Yan-Hui Yang, Jing Pu, Tao Sun, S. Kaur, J. Sacchettini, Hun-Min Jung, Wee-Lin Wong, Lee Fah Yap, Yun Fong Ngeow, I. Paterson, Hao Wang   +13 more
semanticscholar   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

FEBS Letters, EarlyView.
Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

A Comprehensive Strategy for Activated Sludge Wastewater Treatment Facilities for Nutrient Removal Treatment [PDF]

BIO Web of Conferences
Traditional wastewater processing systems employ techniques that require a very lot of energy, so we need to get creative about doing that better and more sustainable.
Ihouaten Abderrazzak, El-Moustaqim Khadija, Abarkan Ahmed, Azoulay Karima, Lamchaimech Aziza, Moufti Ahmed, Mabrouki Jamal   +6 more
doaj   +1 more source

Microwave-Assisted Synthesis, Characterization, and Biological Activity of New Copper (II) Complex with Sulfonamide

Chemistry Proceedings, 2023
A fast and efficient synthesis was carried out to obtain a new derivative of an organometallic complex. This synthesis involved the complexation of a sulfonamide derived from phenylpiperazine with copper (II).
Rania Bahadi, Malika Berredjem, Rayenne Redjemia, Chahrazed Benzaid   +3 more
doaj   +1 more source

Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes [PDF]

Nature Materials, 2019
We performed constant-potential molecular dynamics simulations to analyse the double-layer structure and capacitive performance of supercapacitors composed of conductive metal–organic framework (MOF) electrodes and ionic liquids.
Sheng Bi, H. Banda, Ming Chen, Liang Niu, Mingyu Chen, Tai-Zheng Wu, Jiasheng Wang, Runxi Wang, Jiamao Feng, Tianyang Chen, M. Dincǎ, A. Kornyshev, Guang Feng   +12 more
semanticscholar   +1 more source

Diversity and complexity in neural organoids

FEBS Letters, EarlyView.
Neural organoid research aims to expand genetic diversity on one side and increase tissue complexity on the other. Chimeroids integrate multiple donor genomes within single organoids. Self‐organising multi‐identity organoids, exogenous cell seeding, or enforced assembly of region‐specific organoids contribute to tissue complexity.
Ilaria Chiaradia, Madeline A. Lancaster
wiley   +1 more source