73 research outputs found
iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes
We describe and implement iMapD, a computer-assisted approach for
accelerating the exploration of uncharted effective Free Energy Surfaces (FES),
and more generally for the extraction of coarse-grained, macroscopic
information from atomistic or stochastic (here Molecular Dynamics, MD)
simulations. The approach functionally links the MD simulator with nonlinear
manifold learning techniques. The added value comes from biasing the simulator
towards new, unexplored phase space regions by exploiting the smoothness of the
(gradually, as the exploration progresses) revealed intrinsic low-dimensional
geometry of the FES
Autonomous artificial intelligence discovers mechanisms of molecular self-organization in virtual experiments
Molecular self-organization driven by concerted many-body interactions
produces the ordered structures that define both inanimate and living matter.
Understanding the physical mechanisms that govern the formation of molecular
complexes and crystals is key to controlling the assembly of nanomachines and
new materials. We present an artificial intelligence (AI) agent that uses deep
reinforcement learning and transition path theory to discover the mechanism of
molecular self-organization phenomena from computer simulations. The agent
adaptively learns how to sample complex molecular events and, on the fly,
constructs quantitative mechanistic models. By using the mechanistic
understanding for AI-driven sampling, the agent closes the learning cycle and
overcomes time-scale gaps of many orders of magnitude. Symbolic regression
condenses the mechanism into a human-interpretable form. Applied to ion
association in solution, gas-hydrate crystal formation, and membrane-protein
assembly, the AI agent identifies the many-body solvent motions governing the
assembly process, discovers the variables of classical nucleation theory, and
reveals competing assembly pathways. The mechanistic descriptions produced by
the agent are predictive and transferable to close thermodynamic states and
similar systems. Autonomous AI sampling has the power to discover assembly and
reaction mechanisms from materials science to biology
Intrinsic map dynamics exploration for uncharted effective free-energy landscapes
We describe and implement a computer-assisted approach for accelerating the exploration of uncharted effective free-energy surfaces (FESs). More generally, the aim is the extraction of coarse-grained, macroscopic information from stochastic or atomistic simulations, such as molecular dynamics (MD). The approach functionally links the MD simulator with nonlinear manifold learning techniques. The added value comes from biasing the simulator toward unexplored phase-space regions by exploiting the smoothness of the gradually revealed intrinsic low-dimensional geometry of the FES
Water Extract from Inflorescences of Industrial Hemp Futura 75 Variety as a Source of Anti-Inflammatory, Anti-Proliferative and Antimycotic Agents: Results from In Silico, In Vitro and Ex Vivo Studies
Industrial hemp (Cannabis sativa) is traditionally cultivated as a valuable source of fibers and nutrients. Multiple studies also demonstrated antimicrobial, anti-proliferative, phytotoxic and insecticide effects of the essential oil from hemp female inflorescences. On the other side, only a few studies explored the potential pharmacological application of polar extracts from inflorescences. In the present study, we investigated the water extract from inflorescences of industrial hemp Futura 75 variety, from phytochemical and pharmacological point of view. The water extract was assayed for phenolic compound content, radical scavenger/reducing, chelating and anti-tyrosinase effects. Through an ex vivo model of toxicity induced by lipopolysaccharide (LPS) on isolated rat colon and liver, we explored the extract effects on serotonin, dopamine and kynurenine pathways and the production of prostaglandin (PG)E2. Anti-proliferative effects were also evaluated against human colon cancer HCT116 cell line. Additionally, antimycotic effects were investigated against Trichophyton rubrum, Trichophyton interdigitale, Microsporum gypseum. Finally, in silico studies, including bioinformatics, network pharmacology and docking approaches were conducted in order to predict the putative targets underlying the observed pharmacological and microbiological effects. Futura 75 water extract was able to blunt LPS-induced reduction of serotonin and increase of dopamine and kynurenine turnover, in rat colon. Additionally, the reduction of PGE2 levels was observed in both colon and liver specimens, as well. The extract inhibited the HCT116 cell viability, the growth of T. rubrum and T. interdigitale and the activity of tyrosinase, in vitro, whereas in silico studies highlighting the inhibitions of cyclooxygenase-1 (induced by carvacrol), carbonic anhydrase IX (induced by chlorogenic acid and gallic acid) and lanosterol 14-α-demethylase (induced by rutin) further support the observed pharmacological and antimycotic effects. The present findings suggest female inflorescences from industrial hemp as high quality by-products, thus representing promising sources of nutraceuticals and cosmeceuticals against inflammatory and infectious diseases.Fil: Orlando, Giustino. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Recinella, Lucia. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Chiavaroli, Annalisa. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Brunetti, Luigi. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Leone, Sheila. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Carradori, Simone. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Di Simone, Simonetta. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Ciferri, Maria Chiara. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Zengin, Gokhan. Universidad de Selcuk; TurquĂaFil: Ak, Gunes. Universidad de Selcuk; TurquĂaFil: Abdullah, Hassan H.. Salahaddin University-Erbil; Iraq. Universiti Sains Malaysia; MalasiaFil: Cordisco, EstefanĂa. Universidad Nacional de Rosario. Facultad de Ciencias BioquĂmicas y FarmacĂ©uticas. Departamento de QuĂmica OrgĂĄnica. Ărea Farmacognosia; Argentina. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - Rosario; ArgentinaFil: Sortino, Maximiliano AndrĂ©s. Universidad Nacional de Rosario. Facultad de Ciencias BioquĂmicas y FarmacĂ©uticas. Departamento de QuĂmica OrgĂĄnica. Ărea Farmacognosia; Argentina. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - Rosario; ArgentinaFil: Svetaz, Laura Andrea. Universidad Nacional de Rosario. Facultad de Ciencias BioquĂmicas y FarmacĂ©uticas. Departamento de QuĂmica OrgĂĄnica. Ărea Farmacognosia; Argentina. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Conicet - Rosario; ArgentinaFil: Politi, Matteo. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Angelini, Paola. UniversitĂ di Perugia; ItaliaFil: Covino, Stefano. UniversitĂ di Perugia; ItaliaFil: Venanzoni, Roberto. UniversitĂ di Perugia; ItaliaFil: Cesa, Stefania. UniversitĂ degli Studi di Roma "La Sapienza"; ItaliaFil: Menghini, Luigi. University âG. dâAnnunzioâ. Department of Pharmacy; ItaliaFil: Ferrante, Claudio. University âG. dâAnnunzioâ. Department of Pharmacy; Itali
A comparative study of the antimicrobial and antioxidant activities of Inonotus hispidus fruit and their mycelia extracts
Inonotus hispidus (Bull.) P. Karst. has been used as traditional medicine for the treatment of dyspepsia, cancer, and diabetes. Numerous studies have confirmed the antimicrobial, antiviral, antioxidant, anti-inflammatory, immunomodulatory, antiproliferative and cytotoxic biological activities of extracts from this species. The purpose of this study was a comparative analysis of the antioxidant and the antimicrobial activities of methanol extracts from fruit and liquid-cultured mycelia. Four compounds (N-butylbenzenesulfonamide, lauramidopropyl betaine, 3,5-di-tert-butyl-4-hydroxybenzaldehyde, and uplandicine), determined by hybrid HRMS, were found only in mycelia culture extracts. Free radical scavenging, measured by DPPH assay on methanol extracts, showed an activity of about 17.2% and 22.1% of Trolox in fruiting bodies and mycelia, respectively. The I. hispidus methanol extracts from fruit and mycelia culture were found to have varying degrees of antibacterial and antifungal effects against the pathogenic microorganisms tested (minimum inhibitory concentration from 0.17 to 2.56 ÎŒg mLâ1)
XIPE: the X-ray Imaging Polarimetry Explorer
X-ray polarimetry, sometimes alone, and sometimes coupled to spectral and
temporal variability measurements and to imaging, allows a wealth of physical
phenomena in astrophysics to be studied. X-ray polarimetry investigates the
acceleration process, for example, including those typical of magnetic
reconnection in solar flares, but also emission in the strong magnetic fields
of neutron stars and white dwarfs. It detects scattering in asymmetric
structures such as accretion disks and columns, and in the so-called molecular
torus and ionization cones. In addition, it allows fundamental physics in
regimes of gravity and of magnetic field intensity not accessible to
experiments on the Earth to be probed. Finally, models that describe
fundamental interactions (e.g. quantum gravity and the extension of the
Standard Model) can be tested. We describe in this paper the X-ray Imaging
Polarimetry Explorer (XIPE), proposed in June 2012 to the first ESA call for a
small mission with a launch in 2017 but not selected. XIPE is composed of two
out of the three existing JET-X telescopes with two Gas Pixel Detectors (GPD)
filled with a He-DME mixture at their focus and two additional GPDs filled with
pressurized Ar-DME facing the sun. The Minimum Detectable Polarization is 14 %
at 1 mCrab in 10E5 s (2-10 keV) and 0.6 % for an X10 class flare. The Half
Energy Width, measured at PANTER X-ray test facility (MPE, Germany) with JET-X
optics is 24 arcsec. XIPE takes advantage of a low-earth equatorial orbit with
Malindi as down-link station and of a Mission Operation Center (MOC) at INPE
(Brazil).Comment: 49 pages, 14 figures, 6 tables. Paper published in Experimental
Astronomy http://link.springer.com/journal/1068
- âŠ