320 research outputs found
The CSR committee as moderator for the ESG score and market value
No full textThis paper investigates the relationship between the ESG score and market values. Specifically, we test the moderating role of CSR committee defined as organizational
subcommittees of boards of directors that make social and environmental recommendationsto the boards of directors and support members in their CSR-related
tasks. We built a panel data set with all the listed companies in STOXX Europe 600, covering the period 2014–2020. Firms' data come from Refinitiv Eikon database
which contains financial and ESG scores data of all EU listed companies. Our sample of firm-level data contains a dataset of 600 European listed companies which are part
of the STOXX Europe 600 Index. We included ESG data of STOXX Europe 600 Index components in the period 2014–2020. Our dataset contains a total of 4800 firm-year
observations. We found a negative relationship between ESG score and stock prices while the presence of CSR committee as moderating variable generates no significant
evidence of ESG score. The presence of CSR committee is not considerably supporting ESG in achieving higher market performance. The CSR committee plays an essential role in monitoring management activities. This may support management practitioners in better understanding and reacting to stakeholder expectations
Computational NMR Methods in the Stereochemical Analysis of Organic Compounds: Are Proton or Carbon NMR Chemical Shift Data More Discriminating?
No full textWe have investigated the H-1 and C-13 NMR chemical shift data of a large set of stereoisomeric organic compounds to determine whether it is possible to identify the nucleus that is more discriminating in stereochemical analyses conducted by quantum mechanical methods. By estimating the intrinsic deviation of the experimental chemical shifts of 219 pairs of diastereoisomers, we have reconsidered the concept of the match ratio as an inequality, namely H-1 match ratio > C-13 match ratio, mathematically demonstrating that the H-1 nucleus is more discriminating than the C-13 nucleus for all the investigated cases. Moreover, we have also verified that this inequality is satisfied by the most often used quantum chemical methods, which suggests that H-1 chemical shifts are more discriminating than C-13 chemical shifts in stereochemical assignments by quantum chemical calculations
Stopping or Continuing to Follow Best Practices in Terms of ESG during the COVID-19 Pandemic? An Exploratory Study of European Listed Companies
No full textThis study aims to examine the effect of the COVID-19 pandemic on environmental, social, and governance (ESG) performance for European listed companies. The purpose of this study is to understand if and how the COVID-19 pandemic outbreak influenced the behavior of European companies in terms of best practices in ESG. In this paper, we consider the ESG score as a proxy of management practices. The ESG score was collected for all companies included in the STOXX 600 index (from the Refinitiv Eikon database) and analyzed using fixed and random effects. The sample is composed of 600 European listed companies and covers the period from 2018 to 2021. The results show that even in a health crisis with economic repercussions for the whole world, companies have continued to increase their commitment to ESG targets. The results are robust, also considering the different components of the ESG score (environment, social, governance) individually. This paper validates the significance for companies to improve their ESG performance even during unstable times. Our analysis has implications from several perspectives, adding supplementary information and considerations to the uncompleted debate examining the effects of external shocks on ESG performance
Fig. 2 in Diterpenoids from Zhumeria majdae roots as potential heat shock protein 90 (HSP90) modulators
No full textFig. 2. Comparison of experimental and in silico calculated ECD spectra of compounds 1–3 and 19 in MeOH.Published as part of Zadali, Reza, Nejad-Ebrahimi, Samad, Hadjiakhoondi, Abbas, Fiengo, Lorenzo, D'Ambola, Massimiliano, Vita, Simona De, Tofighi, Zahra, Chini, Maria Giovanna, Bifulco, Giuseppe & Tommasi, Nunziatina De, 2021, Diterpenoids from Zhumeria majdae roots as potential heat shock protein 90 (HSP90) modulators, pp. 1-8 in Phytochemistry (112685) 185 on page 3, DOI: 10.1016/j.phytochem.2021.112685, http://zenodo.org/record/825973
Profili di miti a confronto: Masaniello e Maradona
No full textUna comparazione tra il ribellismo di Masaniello e quello di Maradona, nel quadro di un confronto storico-sociale
Fibril aggregation inhibitory activity of the β-sheet breaker peptides: a molecular docking approach
No full textQuantum Mechanical Calculation of NMR Parameters in the Stereostructural Determination of Natural Products
No full textComparison of computer-driven weaning versus a protocol strategy in copd, ima and neurological patientS.
No full textTarget identification by structure-based computational approaches: Recent advances and perspectives
No full textThe use of computational techniques in the early stages of drug discovery has recently experienced a boost, especially in the target identification step. Finding the biological partner(s) for new or existing synthetic and/or natural compounds by "wet" approaches may be challenging; therefore, preliminary in silico screening is even more recommended. After a brief overview of some of the most known target identification techniques, recent advances in structure-based computational approaches for target identification are reported in this digest, focusing on Inverse Virtual Screening and its recent applications. Moreover, future perspectives concerning the use of such methodologies, coupled or not with other approaches, are analyzed
Predicting PROTAC-mediated ternary complex structures through in silico approaches
No full textDegradation of proteins by PROteolysis TArgeting Chimera (PROTAC) technology has recently emerged
as a promising new approach with more advantageous over occupancy-based inhibitors. PROTACs are
heterobifunctional compounds featuring two binders connected by a chemical linker: one binds the protein of
interest (POI) and the other recruits an E3 ubiquitin ligase. Hijacking POI in close proximity to E3 ligase, a
PROTAC molecule promotes the degradation of the target protein by the ubiquitin-proteasome system (UPS).
In this mechanism, the formation of a stable ternary complex is essential to have an efficient POI ubiquitination
and therefore, the knowledge of its 3D structure is a key aspect for the rational design. To date, structural data
(e.g., by X-ray) of few ternary complexes are available and they are limited to small number of target proteins,
e.g., BRD4, SMARCA2/4, BTK, and WDR5.
We here propose an innovative computational methodology to predict PROTAC-mediated ternary complex
structures. Our method uses protein-protein docking experiments to determine all possible interactions
between POI and E3 ubiquitin ligase, then inserts the PROTAC molecule so that each ligand reproduces its
binding mode in the respective target binding pocket. Finally, the obtained ternary complex models are refined
by multiple rounds of metadynamic simulations, which show the conformational changes of the two proteins
and PROTAC occurring until they converge to a thermodynamically favoured state (Figure 1). The
applicability and the accuracy of this approach is evaluated reconstructing a series of experimentally
determined ternary structures, which differ by both target protein and E3 ubiquitin ligase. This computational
methodology could be a useful tool to guide and accelerate the rational design of new PROTACs related to
proteins undruggable or not extensively studied. In addition, it could elucidate the mechanism of actions of
already developed PROTACs whose 3D structures have not been resolved, aiding the design of novel
derivatives with improved pharmacological features
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