Results 41 to 50 of about 22,492,002 (302)

Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

Beilstein Journal of Organic Chemistry, 2012
The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities ...
Tânia A. O. Fonseca, Matheus P. Freitas, Rodrigo A. Cormanich, Teodorico C. Ramalho, Cláudio F. Tormena, Roberto Rittner   +5 more
doaj   +1 more source

Thermal inactivation and conformational lock studies on glucose oxidase [PDF]

In this study, the dissociative thermal inactivation and conformational lock theories are applied for the homodimeric enzyme glucose oxidase (GOD) in order to analyze its structure.
امانی, مجتبی, موسوی موحدی, علی اکبر, دهقان, غلامحسین, ستاری, زهرا, پور فیض, حسین   +4 more
core   +1 more source

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

Crystals, 2022
Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations.
Adeel Mubarik, Sajid Mahmood, Nasir Rasool, Muhammad Ali Hashmi, Muhammad Ammar, Sadaf Mutahir, Kulsoom Ghulam Ali, Muhammad Bilal, Muhammad Nadeem Akhtar, Ghulam Abbas Ashraf   +9 more
doaj   +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

Conformational dependence of through-space tellurium-tellurium spin-spin coupling in peri-substituted bis(tellurides) [PDF]

, 2015
The work in this project was supported by the Engineering and Physical Sciences Research Council (EPSRC). M.B. wishes to thank EaStCHEM and the University of St Andrews for support.Three related series of peri‐substituted bis(tellurides) bearing ...
Diamond, Louise M., Randall, Rebecca A. M., Woollins, J Derek, Ashbrook, Sharon E., Diamond, Louise, Knight, Fergus Ross, Athukorala Arachchige, Kasun Sankalpa, Woollins, J. Derek, Slawin, Alexandra Martha Zoya, Ashbrook, Sharon Elizabeth, Sanz Camacho, Paula, Randall, Rebecca Amy Michele, Knight, Fergus R., Camacho, Paula Sanz, Arachchige, Kasun S. Athukorala, Slawin, Alexandra M. Z., Buehl, Michael   +16 more
core   +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

Synthesis, Structure and Biological Activity of 2-Methyl-5-nitro-6-phenylnicotinohydrazide-Based Hydrazones

Molecules
The synthetic availability and wide range of biological activity of hydrazides and hydrazones make them attractive subjects for investigation. In this study, we focused on synthesis of 2-methyl-5-nitro-6-phenylnicotinohydrazide-based hydrazones derived ...
Oralgazy A. Nurkenov, Anel Z. Mendibayeva, Serik D. Fazylov, Tulegen M. Seilkhanov, Saule K. Kabieva, Ardak K. Syzdykov, Ilya I. Kulakov, Aleksandr V. Iashnikov, Alexey S. Vasilchenko, Larisa E. Alkhimova, Ivan V. Kulakov   +10 more
doaj   +1 more source

Central-to-Helical-to-Axial Chirality Transfer in Chiroptical Sensing with Ferrocene Chromophore

Inorganics, 2023
The effect of attaching the achiral, cyclic 1-aminocyclohexanecarboxylic acid (Ac6c) directly to the aminoferrocene unit (Ac6c−NH−Fc) appears to be a promising route for the development of a new chiroptical sensor based on a ferrocene chromophore.
Marko Nuskol, Petar Šutalo, Monika Kovačević, Ivan Kodrin, Mojca Čakić Semenčić   +4 more
doaj   +1 more source

Degradation mechanism of the von Willebrand factor A2 domain by nattokinase

FEBS Letters, EarlyView.
Nattokinase, a natto‐derived protease, exhibits potent antithrombotic effects. This study demonstrates that nattokinase directly cleaves the von Willebrand factor (vWF) A2 domain in vitro. Unlike the native regulator ADAMTS13, nattokinase degrades folded vWF independently of shear stress.
Ryuichi Hyakumoto, Masatomo So, Ayako Furukawa, Kenji Sugase   +3 more
wiley   +1 more source

Conformational Source of Comonomer Sequence-Dependent Copolymer Glass-Transition Temperatures [PDF]

, 2023
This brief review addresses the source of the dependence of copolymer glass transition temperatures (Tgps) on their comonomer sequences. Here we show that a comparison of the conformational entropies obtained from the Rotational Isomeric State (RIS ...
Alan, Tonelli, Jialong, Shen
core   +1 more source