Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis

2021 ◽  
Author(s):  
Volkan Fındık ◽  
Safiye Sağ Erdem ◽  
Manuel F. Ruiz-López
Keyword(s):  
Drug Design ◽  
Theoretical Study ◽  
Covalent Inhibition ◽  
Covalent Inhibitors ◽  
Ester Aminolysis ◽  
Special Relevance ◽  
Made In

Development of targeted covalent inhibitors in drug design has a broad and important interest and many efforts are currently being made in this direction. Targeted covalent inhibitors have special relevance...

ONE CHEMISTRY - TWO MEANINGS. SCIENCE AND EDUCATION: COMPARATIVE ANALYSIS OF THE ROLES, PRESENTATION AND APPLICATIONS

2019 ◽  
Author(s):  
Todar Lakhvich ◽  
Keyword(s):  
Comparative Analysis ◽  
Chemistry Education ◽  
Theoretical Study ◽  
Cultural Aspects ◽  
Science Philosophy ◽  
Science And Education ◽  
Made In

The comparative analysis of different meanings of Chemistry is carried out, taking in account philosophical, didactic, psychological and socio-cultural aspects. The issue is discussed in terms of the concurrent existence of two different subsystems referred both to Science and Education which can be found in presentations of chemistry knowledge. The study overviews researcher’s findings made in the field of Science Philosophy and Chemistry Didactics. Theoretical study based on profound concepts from Science and Chemistry philosophy as well on few empiric researches carried out by researcher in the field of Chemistry Didactics. Keywords: beautility, chemical object, chemistry education, modelling in science, visualization-based teaching.

Experimental and theoretical studies of the mica polymorphs

1956 ◽  
Vol 31 (234) ◽  
pp. 209-235 ◽  
Author(s):  
J. V. Smith ◽  
H. S. Yoder
Keyword(s):  
Growth Mechanism ◽  
Theoretical Study ◽  
Dominant Role ◽  
Spiral Growth ◽  
Theoretical Studies ◽  
X Ray ◽  
Layer Cell ◽  
Triclinic Structure ◽  
Experimental And Theoretical Studies ◽  
Made In

SummaryAn experimental and theoretical study has been made in order to determine the number and the structure of the possible polymorphs and to determine the structural relations between them. The simplest structures are 1M, 2M1, 2M2, 3T, 20, and 6H polymorphs, and more complicated types can be developed. Some of the previously described polymorphs were not contained in the theoretical list and were re-examined. The 6M structure was found to be a 2M2 polymorph, the 6-layer triclinic type was found to be a 2M1 polymorph, and the 3M structure was shown to be a 3T type. The 24-layer triclinic structure could be described on a simpler 8-layer cell. This type together with a new 12-layer monoclinic structure, as well as other structures of higher periodicity, presumably consists of complex stacking and results from spiral-growth mechanism. Two extreme types of layer-disordered crystals may be built and a disorder of individual ions may also occur. Single stacking faults result in twinned crystals. A new twin relation (180° rotation about the [100] axis) has been recognized. Twenty specimens from extreme geological environments have been examined in order to evaluate the control of environment on the stacking. The type of stacking could not be attributed solely to the influence of pressure and temperature. Composition appears to play a dominant role in the type of stacking, and semi-quantitative structural arguments appear to support this contention. The influence of growth mechanism is discussed. A scheme for the identification of the mica polymorphs by X-ray powder and single-crystal methods is given.

A Theoretical Study of p-Type Doping of ZnO: Problems and Solutions

2001 ◽  
Vol 666 ◽  
Author(s):  
Yanfa Yan ◽  
S.B. Zhang ◽  
S.J. Pennycook ◽  
S.T. Pantelides
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Theoretical Study ◽  
Energy Calculations ◽  
Defect Complexes ◽  
New Approaches ◽  
Impurity Defect ◽  
Problems And Solutions ◽  
P Type ◽  
Made In

ABSTRACTWe present results of a comprehensive set of first-principles total-energy calculations of native and impurity-defect complexes in ZnO and use these results to elucidate the problems that occur in efforts to achieve p-type doping. The analysis naturally leads to new approaches that are likely to overcome the difficulties. The results provide detailed explanations of recent puzzling observations made in attempts to produce p-type ZnO.

scholarly journals ¿Perdidos en el laberinto? Husserl, Ortega y Gaos ante los desafíos de la diversidad cultural

Daímon ◽  
2019 ◽  
pp. 87-102
Author(s):  
Jesús Díaz Álvarez
Keyword(s):  
Twentieth Century ◽  
Cultural Diversity ◽  
Edmund Husserl ◽  
Jose Ortega Y Gasset ◽  
Siglo Xx ◽  
Special Relevance ◽  
Made In

Este artículo trata de mostrar la forma en que tres destacados filósofos del siglo XX ––Edmund Husserl, José Ortega y Gasset y José Gaos–– han lidiado con la diversidad cultural. Ligados entre sí por fuertes vínculos intelectuales, los protagonistas del texto plantean tres modos diferentes de acercarse a este crucial y espinoso asunto en donde el papel asignado a la razón resulta de especial relevancia. Husserl confiará plenamente en ella. Ortega, incluso el Ortega más husserliano, abajará considerablemente tales pretensiones. Y Gaos, radicalizando las tesis perspectivistas de su maestro, considerará que es mejor asumir su impotencia. El juego de espejos que el ensayo pretende crear con el cruce de las tres propuestas quiere poner en valor la pertinencia de la filosofía hecha en español en los debates más acuciantes del presente. This article tries to show how three leading philosophers of the twentieth century ––Edmund Husserl, José Ortega y Gasset and José Gaos–– have addressed the issue of cultural diversity. Linked to each other by strong intellectual relations, the protagonists of the text will offer three different ways of approaching this crucial and thorny issue where the role assigned to reason is of special relevance. Husserl will fully trust her. Ortega, even the most Husserlian one, will lower such claims considerably. And Gaos, radicalizing the perspectivist theses of his teacher, will consider that it is better to assume her impotence. The game of mirrors that the essay tries to recreate with the crossing of the three proposals wants to value the relevance of the philosophy made in Spanish in the most pressing debates of the present.

scholarly journals Coupling of HSP72 α-Helix Subdomains by the Unexpected Irreversible Targeting of Lysine-56 over Cysteine-17; Coevolution of Covalent Bonding

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4239
Author(s):  
Aimen Aljoundi ◽  
Ahmed El Rashedy ◽  
Patrick Appiah-Kubi ◽  
Mahmoud E. S. Soliman
Keyword(s):  
Conformational Changes ◽  
Conformational Dynamics ◽  
Salt Bridge ◽  
Structural Basis ◽  
Irreversible Inhibitor ◽  
Closed Conformation ◽  
Covalent Inhibition ◽  
Covalent Inhibitors ◽  
Biological Target ◽  
Α Helix

Covalent inhibition has recently gained a resurgence of interest in several drug discovery areas. The expansion of this approach is based on evidence elucidating the selectivity and potency of covalent inhibitors when bound to particular amino acids of a biological target. The unexpected covalent inhibition of heat shock protein 72 (HSP72) by covalently targeting Lys-56 instead of Cys-17 was an interesting observation. However, the structural basis and conformational changes associated with this preferential coupling to Lys-56 over Cys-17 remain unclear. To resolve this mystery, we employed structural and dynamic analyses to investigate the structural basis and conformational dynamics associated with the unexpected covalent inhibition. Our analyses reveal that the coupling of the irreversible inhibitor to Lys-56 is intrinsically less dynamic than Cys-17. Conformational dynamics analyses further reveal that the coupling of the inhibitor to Lys-56 induced a closed conformation of the nucleotide-binding subdomain (NBD) α-helices, in contrast, an open conformation was observed in the case of Cys-17. The closed conformation maintained the crucial salt-bridge between Glu-268 and Lys-56 residues, which strengthens the interaction affinity of the inhibitor nearly identical to adenosine triphosphate (ADP/Pi) bound to the HSP72-NBD. The outcome of this report provides a substantial shift in the conventional direction for the design of more potent covalent inhibitors.

scholarly journals PEIGEN – a Platform for Evaluation, Implementation, and Generation of S-boxes

2019 ◽  
pp. 330-394
Author(s):  
Zhenzhen Bao ◽  
Jian Guo ◽  
San Ling ◽  
Yu Sasaki
Keyword(s):  
Theoretical Study ◽  
Search Algorithms ◽  
Security Requirements ◽  
Design Criteria ◽  
Cryptographic Primitives ◽  
Open Platform ◽  
Hardware Implementations ◽  
Efficient Software ◽  
Made In ◽  
Do So

In this paper, a platform named PEIGEN is presented to evaluate security, find efficient software/hardware implementations, and generate cryptographic S-boxes. Continuously developed for decades, S-boxes are constantly evolving in terms of the design criteria for both security requirements and software/hardware performances. PEIGEN is aimed to be a platform covering a comprehensive check-list of design criteria of S-boxes appearing in the literature. To do so, the security requirements are first intensively surveyed, existing tools of S-boxes are then comprehensively compared, and finally our platform PEIGEN is presented. The survey part is aimed to be a systematic reference for the theoretical study of S-boxes. The platform is aimed to be an assistant tool for the experimental study and practical use of S-boxes. PEIGEN not only integrates most of the features in existing tools, but also equips with functionalities to evaluate new security-related properties, improves the efficiency of the search algorithms for optimized implementations in several aspects. With the help of this powerful platform, many interesting observations are made in-between the security notations, as well as on the S-boxes used in the existing symmetrickey cryptographic primitives. PEIGEN will become an open platform and welcomes contributions from all parties to help the community to facilitate the research and use of S-boxes.

Targeted Covalent Inhibitors for Drug Design

2016 ◽  
Vol 55 (43) ◽  
pp. 13408-13421 ◽  
Author(s):  
Thomas A. Baillie
Keyword(s):  
Drug Design ◽  
Covalent Inhibitors

A Theoretical Study on Interactions Between Mitoxantrone as an Anticancer Drug and DNA: Application in Drug Design

2008 ◽  
Vol 71 (5) ◽  
pp. 474-482 ◽  
Author(s):  
Siavash Riahi ◽  
Mohammad Reza Ganjali ◽  
Rassoul Dinarvand ◽  
Sanaz Karamdoust ◽  
Kowsar Bagherzadeh ◽  
...  
Keyword(s):  
Drug Design ◽  
Anticancer Drug ◽  
Theoretical Study
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