8 research outputs found
Probing Factor Xa Protein–Ligand Interactions: Accurate Free Energy Calculations and Experimental Validations of Two Series of High-Affinity Ligands
The accurate prediction of protein–ligand binding
affinity
belongs to one of the central goals in computer-based drug design.
Molecular dynamics (MD)-based free energy calculations have become
increasingly popular in this respect due to their accuracy and solid
theoretical basis. Here, we present a combined study which encompasses
experimental and computational studies on two series of factor Xa
ligands, which enclose a broad chemical space including large modifications
of the central scaffold. Using this integrated approach, we identified
several new ligands with different heterocyclic scaffolds different
from the previously identified indole-2-carboxamides that show superior
or similar affinity. Furthermore, the so far underexplored terminal
alkyne moiety proved to be a suitable non-classical bioisosteric replacement
for the higher halogen−π aryl interactions. With this
challenging example, we demonstrated the ability of the MD-based non-equilibrium
free energy calculation approach for guiding crucial modifications
in the lead optimization process, such as scaffold replacement and
single-site modifications at molecular interaction hot spots
The Role of GH and IGF-I in Mediating Anabolic Effects of Testosterone on Androgen-Responsive Muscle
Testosterone (T) supplementation increases skeletal muscle mass, circulating GH, IGF-I, and im IGF-I expression, but the role of GH and IGF-I in mediating T’s effects on the skeletal muscle remains poorly understood. Here, we show that T administration increased body weight and the mass of the androgen-dependent levator ani muscle in hypophysectomized as well as castrated plus hypophysectomized adult male rats. T stimulated the proliferation of primary human skeletal muscle cells (hSKMCs) in vitro, an effect blocked by transfecting hSKMCs with small interference RNA targeting human IGF-I receptor (IGF-IR). In differentiation conditions, T promoted the fusion of hSKMCs into larger myotubes, an effect attenuated by small interference RNA targeting human IGF-IR. Notably, MKR mice, which express a dominant negative form of the IGF-IR in skeletal muscle fibers, treated with a GnRH antagonist (acyline) to suppress endogenous T, responded to T administration by an attenuated increase in the levator ani muscle mass. In conclusion, circulating GH and IGF-I are not essential for mediating T’s effects on an androgen-responsive skeletal muscle. IGF-I signaling plays an important role in mediating T’s effects on skeletal muscle progenitor cell growth and differentiation in vitro. However, IGF-IR signaling in skeletal muscle fibers does not appear to be obligatory for mediating the anabolic effects of T on the mass of androgen-responsive skeletal muscles in mice
Global baryon number conservation encoded in net-proton fluctuations measured in Pb-Pb collisions at √<i>s</i><sub>NN</sub>=2.76TeV
Experimental results are presented on event-by-event net-proton fluctuation measurements in Pb–Pb collisions at sNN=2.76 TeV, recorded by the ALICE detector at the CERN LHC. These measurements have as their ultimate goal an experimental test of Lattice QCD (LQCD) predictions on second and higher order cumulants of net-baryon distributions to search for critical behavior near the QCD phase boundary. Before confronting them with LQCD predictions, account has to be taken of correlations stemming from baryon number conservation as well as fluctuations of participating nucleons. Both effects influence the experimental measurements and are usually not considered in theoretical calculations. For the first time, it is shown that event-by-event baryon number conservation leads to subtle long-range correlations arising from very early interactions in the collisions
( )Measurement of Prompt D-0, Lambda(+)(c), and Sigma(0,++)(c) (2455) Production in Proton-Proton Collisions at root s=13 TeV
none1021siThe p(T)-differential production cross sections of prompt D-0, Lambda(c)+, and Sigma(0,++)(c) (2455) charmed hadrons are measured at midrapidity (vertical bar y vertical bar < 0.5) in pp collisions at root s. = 13 TeV. This is the first measurement of Sigma(0,++)(c) production in hadronic collisions. Assuming the same production yield for the three Sigma(0,++)(c) isospin states, the baryon-to-meson cross section ratios Sigma(0,+,++)(c)/D-0 and Lambda(+)(c)/D-0 are calculated in the transverse momentum (p(T)) intervals 2 < p(T) < 12 and 1 < p(T) < 24 GeV/c. Values significantly larger than in e(+)e(-) collisions are observed, indicating for the first time that baryon enhancement in hadronic collisions also extends to the Sigma(c). The feed-down contribution to Lambda(+)(c) production from Sigma(0,+,++)(c) is also reported and is found to be larger than in e(+)e(-) collisions. The data are compared with predictions from event generators and other phenomenological models, providing a sensitive test of the different charm-hadronization mechanisms implemented in the models.noneAcharya, S.; Adamova, D.; Adler, A.; Adolfsson, J.; Rinella, G. Aglieri; Agnello, M.; Agrawal, N.; Ahammed, Z.; Ahmad, S.; Ahn, S. U.; Ahuja, I; Akbar, Z.; Akindinov, A.; Al-Turany, M.; Alam, S. N.; Aleksandrov, D.; Alessandro, B.; Alfanda, H. M.; Alfaro Molina, R.; Ali, B.; Ali, Y.; Alici, A.; Alizadehvandchali, N.; Alkin, A.; Alme, J.; Alt, T.; Altenkamper, L.; Altsybeev, I; Anaam, M. N.; Andrei, C.; Andreou, D.; Andronic, A.; Angeletti, M.; Anguelov, V; Antinori, F.; Antonioli, P.; Anuj, C.; Apadula, N.; Aphecetche, L.; Appelshaeuser, H.; Arcelli, S.; Arnaldi, R.; Arsene, I. C.; Arslandok, M.; Augustinus, A.; Averbeck, R.; Aziz, S.; Azmi, M. D.; Badala, A.; Baek, Y. W.; Bai, X.; Bailhache, R.; Bailung, Y.; Bala, R.; Balbino, A.; Baldisseri, A.; Balis, B.; Ball, M.; Banerjee, D.; Barbera, R.; Barioglio, L.; Barlou, M.; Barnafoldi, G. G.; Barnby, L. S.; Barret, V; Bartels, C.; Barth, K.; Bartsch, E.; Baruffaldi, F.; Bastid, N.; Basu, S.; Batigne, G.; Batyunya, B.; Bauri, D.; Alba, J. L. Bazo; Bearden, I. G.; Beattie, C.; Belikov, I; Hechavarria, A. D. C. Bell; Bellini, F.; Bellwied, R.; Belokurova, S.; Belyaev, V; Bencedi, G.; Beole, S.; Bercuci, A.; Berdnikov, Y.; Berdnikova, A.; Bergmann, L.; Besoiu, M. G.; Betev, L.; Bhaduri, P. P.; Bhasin, A.; Bhat, M. A.; Bhattacharjee, B.; Bhattacharya, P.; Bianchi, L.; Bianchi, N.; Biernat, J.; Bilandzic, A.; Biro, G.; Biswas, S.; Blair, J. T.; Blau, D.; Blidaru, M. B.; Blume, C.; Boca, G.; Bock, F.; Bogdanov, A.; Boi, S.; Bok, J.; Boldizsar, L.; Bolozdynya, A.; Bombara, M.; Bond, P. 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Accessing the strong interaction between Λ baryons and charged kaons with the femtoscopy technique at the LHC
The interaction between Lambda baryons and kaons/antikaons is a crucial ingredient for the strangeness S= 0 and S= -2 sector of the meson-baryon interaction at low energies. In particular, the Lambda(K) over bar might help in understanding the origin of states such as the Xi(1620), whose nature and properties are still under debate. Experimental data on Lambda-K and Lambda-(K) over bar systems are scarce, leading to large uncertainties and tension between the available theoretical predictions constrained by such data. In this Letter we present the measurements of Lambda-K+ circle plus (Lambda) over bar -K- and Lambda-K- circle plus (Lambda) over bar -K+ correlations obtained in the high-multiplicity triggered data sample in pp collisions at root s= 13TeV recorded by ALICE at the LHC. The correlation function for both pairs is modeled using the Lednicky-Lyuboshits analytical formula and the corresponding scattering parameters are extracted. The Lambda-K- circle plus (Lambda) over bar -K+ correlations show the presence of several structures at relative momenta k* above 200 MeV/c, compatible with the Omega baryon, the Xi(1690), and Xi(1820) resonances decaying into Lambda-K- pairs. The low k* region in the Lambda-K- circle plus (Lambda) over bar -K+ also exhibits the presence of the Xi(1620) state, expected to strongly couple to the measured pair. The presented data allow to access the Lambda K+ and Lambda K- strong interaction with an unprecedented precision and deliver the first experimental observation of the Xi(1620) decaying into Lambda K-. (c) 2023 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). Funded by SCOAP3
Nuclear modification factor of light neutral-meson spectra up to high transverse momentum in p–Pb collisions at <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:msqrt><mml:mrow><mml:msub><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">NN</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:msqrt><mml:mo linebreak="goodbreak" linebreakstyle="after">=</mml:mo><mml:mn>8.16</mml:mn></mml:math> TeV
Neutral pion (π0) and η meson production cross sections were measured up to unprecedentedly high transverse momenta (pT) in p–Pb collisions at √sNN = 8.16 TeV. The mesons were reconstructed via their two-photon decay channel in the rapidity interval −1.3 10 GeV/c, leaving essentially no room for final state energy loss. The new data provide strong constraints for nuclear parton distribution and fragmentation functions over a broad kinematic range and are compared to model predictions as well as previous results at √sNN = 5.02 TeV