Abstract Mood disorders affect the daily lives of millions people worldwide. The search for more efficient therapies mood remains an active field research. In silico approaches can accelerate inhibitors against protein targets related to disorders. Here, we developed first model perturbation-theory machine learning based on a multiplayer perceptron network (PTML-MLP) simultaneous prediction and design virtual dual-target two proteins associated with disorders, namely norepinephrine serotonin...

Background/Objectives: Infectious diseases caused by Staphylococcus aureus (S. aureus) have become alarming health issues worldwide due to the ever-increasing emergence of multidrug resistance. In silico approaches can accelerate identification and/or design versatile antibacterial chemicals with ability target multiple S. strains varying degrees drug Here, we develop a perturbation theory machine learning model based on multilayer perceptron neural network (PTML-MLP) for prediction and...

Because of the increasing demand greener solvents, deep eutectic solvents (DES) have just emerged as low-cost alternative for a broad range applications. However, recent toxicity assay studies showed non-negligible toxic behavior these and their components. Alternative in silico-based approaches such one proposed here, multitasking-Quantitative Structure Toxicity Relationships (mtk-QSTR), are increasingly used risk assessment chemicals to speed up policy decisions. This work reports mtk-QSTR...

Nanomaterials have revolutionized modern science and technology due to their multiple applications in engineering, physics, chemistry, biomedicine. Nevertheless, the use manipulation of nanoparticles (NPs) can bring serious damages living organisms ecosystems. For this reason, ecotoxicity cytotoxicity assays are special interest order determine potential harmful effects NPs. Processes based on tests significantly consume time financial resources. In sense, alternative approaches such as...

Nowadays, the interest in search for new nanomaterials with improved electrical, optical, catalytic and biological properties has increased. Despite potential benefits that can be gathered from use of nanoparticles, only little attention been paid to their possible toxic effects may affect human health. In this context, several assays have carried out evaluate cytotoxicity nanoparticles mammalian cells. Owing cost both resources time involved such toxicological assays, there a considerable...

We report a comparative periodic density functional theory study of the reaction water dissociation on five platinum surfaces, e.g., Pt(111) Pt(100), Pt(110), Pt(211), and Pt(321). These surfaces were chosen to surface structural effects in dissociation. It was found that molecules adsorb stronger presenting low coordinated atoms surface. In cases stepped Pt(110) kinked Pt(321) activation energy barriers are smaller than adsorption energies for molecule corresponding surfaces. Therefore,...

Nanotechnology has brought great advances to many fields of modern science. A manifold applications nanoparticles have been found due their interesting optical, electrical, and biological/chemical properties. However, the potential toxic effects different ecosystems are special concern nowadays. Despite efforts scientific community, mechanisms toxicity still poorly understood. Quantitative-structure activity/toxicity relationships (QSAR/QSTR) models just started being useful computational...

Nanoparticles (NPs) are part of our daily life, having a wide range applications in engineering, physics, chemistry, and biomedicine. However, there serious concerns regarding the harmful effects that NPs can cause to different biological systems their ecosystems. Toxicity testing is an essential step for assessing potential risks NPs, but experimental assays often very expensive usually too slow flag number may adverse effects. In silico models centered on quantitative...

Quantitative structure-activity relationships (QSAR) modeling is a well-known computational technique with wide applications in fields such as drug design, toxicity predictions, nanomaterials, etc. However, QSAR researchers still face certain problems to develop robust classification-based models, especially while handling response data pertaining diverse experimental and/or theoretical conditions. In the present work, we have developed an open source standalone software "QSAR-Co" (available...

In this paper we present results of a detailed and systematic molecular dynamics study the water/nitrobenzene interface. Using simple procedure to eliminate fluctuations interface position, are able obtain true intrinsic profiles for several properties (density, hydrogen bonds, orientation, etc.) in direction perpendicular interfacial plane. Our show that both water organic molecules form tightly packed layer oriented parallel interface, with reduced mobility direction. Beyond layer, quickly...

Substantial progress in our understanding of interfacial structure and dynamics has stemmed from the recent development algorithms that allow for an intrinsic analysis fluid interfaces. These work by identifying instantaneous location interface, at atomic level, each molecular configuration then computing properties relative to this location. Such a procedure eliminates broadening interface caused capillary waves reveals underlying features system. However, precise definition which molecules...

Background: Silicone gel breast implants are associated with long-term adverse events, including capsular contracture, reported incidence rates as high 50 percent. However, it is not clear how long the follow-up period should be and whether there any association estrogen or menopausal status. In addition, placement of Baker grade II subjects in majority reports has been data sets controls instead contracture. Methods: A retrospective medical study (1998 to 2004) was performed women (n = 157)...

In this work, we combined various parameters found in the literature for choline cation, chloride anion, and ethylene glycol to set up force field models (FFMs) a eutectic mixture, namely, ethaline (1:2 chloride/ethylene (ChCl:2EG)). The validation of these was carried out on basis physical chemical properties, such as density, expansion coefficient, enthalpy vaporization, self-diffusion coefficients, isothermal compressibility, surface tension, shear viscosity. After initial evaluation...

Antimicrobial peptides (AMPs) represent promising alternatives to fight against bacterial pathogens. However, cellular toxicity remains one of the main concerns in early development peptide-based drugs. This work introduces first multitasking (mtk) computational model focused on performing simultaneous predictions antibacterial activities, and cytotoxicities peptides. The was created from a data set containing 3592 cases, it displayed accuracy higher than 96% for classifying/predicting both...

In this paper, we apply novel intrinsic analysis methods, coupled with bivariate orientation analysis, to obtain a detailed picture of the molecular-level structure ionic liquid surfaces. We observe pronounced layering at interface, alternating non-polar regions. The outermost regions surface are populated by alkyl chains, which followed dense and tightly packed layer formed oppositely charged moieties. then systematically change cation chain length, anion size, temperature molecular model,...