SerotoninAI is an innovative web application for scientific purposes focused on the serotonergic system. By leveraging SerotoninAI, researchers can assess affinity (pKi value) of a molecule to all main serotonin receptors and transporters based structure introduced as SMILES. Additionally, provides essential insights into critical attributes potential drugs such blood–brain barrier penetration human intestinal absorption. The complexity system demands advanced tools accurate predictions,...

Abstract: Dissolution of protein macromolecules from poly(lactic-co-glycolic acid) (PLGA) particles is a complex process and still not fully understood. As such, there are difficulties in obtaining predictive model that could be fundamental significance design, development, optimization for medical applications toxicity evaluation PLGA-based multiparticulate dosage form. In the present study, two models with comparable goodness fit were proposed prediction macromolecule dissolution profile...

Oral medicines represent the largest pharmaceutical market area. To achieve a therapeutic effect, drug must penetrate intestinal walls, main absorption site for orally delivered active ingredients (APIs). Indeed, predicting can facilitate candidate screening and reduce time to market. Algorithms are available with good prediction accuracy that however focus only on solubility. In this work, we focused permeability looking at human as marker bioavailability. Being of considerable relevance,...

Depression, a serious mood disorder, affects about 5% of the population. Currently, there are two groups antidepressants that first-line treatment for depressive disorder: selective serotonin reuptake inhibitors and serotonin–norepinephrine inhibitors. The aim study was to develop Quantitative Structure–Activity Relationship (QSAR) models (SERT) norepinephrine (NET) transporters predict affinity inhibition potential new molecules. Models were developed using Automated Machine Learning tool...

The influence of alkaline and the neutral grade magnesium aluminometasilicate as a porous solid carrier for liquid self-emulsifying formulation with ibuprofen is investigated. Ibuprofen dissolved in Labrasol, then this solution adsorbed on silicates. drug to silicate ratio 1:2, 1:4, 1:6, respectively. properties formulations obtained are analyzed, using morphological, porosity, crystallinity, dissolution studies. Three (S-SE) containing Neusilin SG2 six consisting US2 form powder without...

The study provides the physicochemical characteristic of bosentan (BOS) in comparison to tadalafil (TA) and sildenafil citrate (SIL). Despite some reports dealing with thermal SIL TA, properties BOS have not been investigated so far. Recent clinical indicated that combination PDE-5 inhibitor can improve effectiveness pharmacotherapy pulmonary arterial hypertension (PAH). However, order design personalized medicines for therapy chronic rare diseases, detailed information on behaviour...

Poly-lactide-co-glycolide (PLGA) is a copolymer of lactic and glycolic acid. Drug release from PLGA microspheres depends not only on polymer properties but also drug type, particle size, morphology microspheres, conditions, etc. Selecting subset relevant for challenging machine learning task as there are over three hundred features to consider. In this work, we formulate the selection critical attributes multiobjective optimization problem with aim minimizing error predicting dissolution...

Tablets are the most common dosage form of pharmaceutical products. While tablets represent majority marketed products, there remain a significant number patients who find it difficult to swallow conventional tablets. Such difficulties lead reduced patient compliance. Orally disintegrating (ODT), sometimes called oral dispersible tablets, choice for with swallowing difficulties. ODTs defined as solid rapid disintegration prior swallowing. The time, therefore, is one important and optimizable...

Understanding the features of compounds that determine their high serotonergic activity and selectivity for specific receptor subtypes represents a pivotal challenge in drug discovery, directly impacting ability to minimize adverse events while maximizing therapeutic efficacy. Up now, this process has been puzzle limited few targets. One approach represented literature focuses on structure whereas study, we followed another strategy by creating AI-based models capable predicting based...

PhEq_bootstrap is a free software tool that uses the similarity factor (f 2 ) to assess dissolution profile in cases of large data variability.Its theoretical background founded on bootstrapping, statistical technique used simulate distribution f values based available sample.It allows both justification and prospective simulations for establishment formulation development endpoint.The FOSS (free open-source software) online (1).

The effect of solvent removal techniques on phase transition, physical stability and dissolution bicalutamide from solid dispersions containing polyvinylpyrrolidone (PVP) as a carrier was investigated. A spray dryer rotavapor were applied to obtain binary systems either 50% or 66% the drug. Applied led formation amorphous confirmed by X-ray powder diffractometry differential scanning calorimetry. Moreover, solid⁻solid transition polymorphic form I II observed for dried without carrier....

The purpose of this work was to develop a mathematical model the drug dissolution (Q) from solid lipid extrudates based on empirical approach. Artificial neural networks (ANNs) and genetic programming (GP) tools were used. Sensitivity analysis ANNs provided reduction original input vector. GP allowed creation equation in two major approaches: (1) direct modeling Q versus extrudate diameter (d) time variable (t) (2) indirect through Weibull equation. also information about minimum achievable...

Abstract: In vitro study of the deposition drug particles is commonly used during development formulations for pulmonary delivery. The assay demanding, complex, and depends on: properties carrier particles, including size, surface characteristics, shape; interactions between conditions, flow rate, type inhaler, impactor. aerodynamic an aerosol are measured in using impactors most cases presented as fine particle fraction, which a mass percentage with diameter below 5 µm. present study, model...

The drug discovery and development process requires a lot of time, financial, workforce resources. Any reduction in these burdens might benefit all stakeholders the healthcare domain, including patients, government, companies. One critical stages is selection molecular structures with strong affinity to particular target. possible solution predictive models their application screening process, but due complexity problem, simple statistical not be sufficient for practical application....

ABSTRACT The currently changing cardiac safety testing paradigm suggests, among other things, a shift towards using in silico models of cellular electrophysiology and assessment concomitant block multiple ion channels. In this study, set four enhanced QSAR have been developed: for the rapid delayed rectifying potassium current (IKr), slow (IKs), peak sodium (INa) late calcium (ICaL), predicting currents changes specific vitro experiment from 2D structure compounds. are combination both study...

Dry granulation using roll compaction is a typical unit operation for producing solid dosage forms in the pharmaceutical industry. commonly used if powder mixture sensitive to heat and moisture has poor flow properties. The output of compacted ribbons that exhibit different properties based on adjusted process parameters. These are then milled into granules finally compressed tablets. directly affect granule size distribution (GSD) quality final products; thus, it imperative study effect...

The pursuit of targeted therapies for cytokine-dependent diseases has led to the discovery Janus kinase (JAK) inhibitors, a promising class drugs. Among them, CPL409116, selective dual JAK and rho-associated protein inhibitor (ROCK), demonstrated potential treating conditions such as pulmonary fibrosis exacerbated by COVID-19 pandemic. This study investigated feasibility delivering CPL409116 via inhalation, with aim minimizing systemic adverse effects associated oral administration. Two...

Abstract Purpose Pharmaceutical industry is tightly regulated owing to health concerns. Over the years, use of computational intelligence (CI) tools has increased in pharmaceutical research and development, manufacturing, quality control. Quality characteristics tablets like tensile strength are important indicators expected tablet performance. Predictive, yet transparent, CI models which can be analysed for insights into formulation development process. Methods This work uses data from a...

Abstract: The effects of different formulations and manufacturing process conditions on the physical properties a solid dosage form are importance to pharmaceutical industry. It is vital have in-depth understanding material governing parameters its processes in response formulations. Understanding mentioned aspects will allow tighter control process, leading implementation quality-by-design (QbD) practices. Computational intelligence (CI) offers an opportunity create empirical models that...

Introduction of a new drug to the market is challenging and resource-consuming process. Predictive models developed with use artificial intelligence could be solution growing need for an efficient tool which brings practical knowledge benefits, but requires large amount high-quality data. The aim our project was develop quantitative structure-activity relationship (QSAR) model predicting serotonergic activity toward 5-HT1A receptor on basis created database. dataset obtained using ZINC...

Abstract This paper describes the evaluation of lipophilicity α‐ (4‐phenylpiperazine) derivatives N ‐benzylamides. We employed reversed‐phase thin‐layer chromatography (RP‐TLC) and high performance liquid (RP‐HPLC) as experimental methods, using mixtures acetonitrile water mobile phases with addition 0.1%TFA in HPLC experiments. Retention parameters ( R M ) capacity factors (log k determined by applying these methods were linearly dependent on concentration enabled us to estimate relative...