Biophysical processes underlying cross-seeding in amyloid aggregation and implications in amyloid pathology.

MOTIVATION The knowledge of potentially druggable binding sites on proteins is an important preliminary step towards the discovery of novel drugs. The computational prediction of such areas can be boosted by following the recent major advances in the deep learning field and by exploiting the increasing availability of proper data. RESULTS In this paper, a novel computational method for the prediction of potential binding sites is proposed, called DeepSurf. DeepSurf combines a surface-based representation, where a number of 3 D voxelized grids are placed on the protein's surface, with state-of-the-art deep learning architectures. After being trained on the large database of scPDB, DeepSurf demonstrates superior results on three diverse testing datasets, by surpassing all its main deep learning-based competitors, while attaining competitive performance to a set of traditional non-data-driven approaches. AVAILABILITY The source code of the method along with trained models are freely available at https://github.com/stemylonas/DeepSurf.git. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.

DeepSurf: a surface-based deep learning approach for the prediction of ligand binding sites on proteins

Crop yields across sub-Saharan Africa are much lower than what is attainable given the environmental conditions and available technologies. Closing this ‘ecological yield gap’ is considered an important food security and rural welfare goal. It is not clear, however, whether it is economically sensible for farmers to substantially increase crop yields. Here we estimate the local yield response of maize to fertilizer across sub-Saharan Africa with an empirical machine-learning model based on 12,081 trial observations and with a mechanistic model. We show that the average ‘economic yield gap’—the difference between current yield and profit-maximizing yield—is about one-quarter of the ecological yield gap. Furthermore, although maize yields could be profitably doubled, the economic incentives to do so may be weak. Our findings suggest that agricultural intensification in sub-Saharan Africa could be supported by complementary agronomic approaches to improve soil fertility, lowering the fertilizer cost, and by spatial targeting of fertilizer recommendations. To increase crop yields in many regions of sub-Saharan Africa, farmers would need to use more fertilizers. However, estimating the local maize yield responses to fertilizers shows that the fertilizer and maize price ratio presents a strong barrier to achieving higher yields in most regions.

Fertilizer and grain prices constrain food production in sub-Saharan Africa

New drug production, from target identification to marketing approval, takes over 12 years and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the urgent need for more powerful computational methods for drug discovery. Here, we review the computational approaches to predicting protein-ligand interactions in the context of drug discovery, focusing on methods using artificial intelligence (AI). We begin with a brief introduction to proteins (targets), ligands (e.g. drugs) and their interactions for nonexperts. Next, we review databases that are commonly used in the domain of protein-ligand interactions. Finally, we survey and analyze the machine learning (ML) approaches implemented to predict protein-ligand binding sites, ligand-binding affinity and binding pose (conformation) including both classical ML algorithms and recent deep learning methods. After exploring the correlation between these three aspects of protein-ligand interaction, it has been proposed that they should be studied in unison. We anticipate that our review will aid exploration and development of more accurate ML-based prediction strategies for studying protein-ligand interactions.

https://academic.oup.com/bib/advance-article-pdf/doi/10.1093/bib/bbab476/41357200/bbab476.pdf

Artificial intelligence in the prediction of protein-ligand interactions: recent advances and future directions.

There are many cosmetic methods to reduce skin eruptions in people with acne vulgaris. As oxybrasion is a safe method of exfoliating dead epidermis, our objective was to investigate its effectiveness in young women with acne vulgaris. The Global Acne Grading System (GAGS) and Derma Unit SSC 3 device (Sebumeter SM 815, Corneometer CM 825) were used to assess acne vulgaris and skin properties. Twenty-four women aged 19–21 years (M = 19.50, SD = 0.66) with diagnosed mild acne vulgaris and a high level of sebum (more than 100 μg/cm2) participated in the study. Women on any dermatological treatment within the last 12 months and/or hormonal contraception were excluded. Probands were randomly assigned to two equal groups. Group A (experimental) was oxybrased with 0.9% sodium chloride solution simultaneously with compressed oxygen. Group B (placebo) was the group treated with non-carbonated mineral water and oxygen from the device (not pure). A series of five treatments was performed at 10-day intervals. Skin parameters were measured before and 30 days after the end of treatment. As a result, in group A (experimental), skin hydration and GAGS improved, while sebum on the epidermis was reduced. No side effects were noted. We concluded that oxybrasion is effective in women with acne and safe, as it improved skin parameters; however, further research is needed.

https://www.mdpi.com/2077-0383/11/13/3824/pdf?version=1656667926

Efficacy of Oxybrasion in the Treatment of Acne Vulgaris: A Preliminary Report

Heavy metals enter the human body through the gastrointestinal tract, skin, or via inhalation. Toxic metals have proven to be a major threat to human health, mostly because of their ability to cause membrane and DNA damage, and to perturb protein function and enzyme activity. These metals disturb native proteins’ functions by binding to free thiols or other functional groups, catalyzing the oxidation of amino acid side chains, perturbing protein folding, and/or displacing essential metal ions in enzymes. The review shows the physiological and biochemical effects of selected toxic metals interactions with proteins and enzymes. As environmental contamination by heavy metals is one of the most significant global problems, some detoxification strategies are also mentioned.

Heavy Metals and Human Health: Possible Exposure Pathways and the Competition for Protein Binding Sites.

Chemical peels are widely used as therapeutic agents in dermatology and cosmetology. This study aims to explore the differences in the effectiveness of azelaic and pyruvic acid peels in the treatment of acne vulgaris. Eligibility criteria for participants were: female gender, 18–25 years of age, no dermatological treatment within the last 12 months and mild to moderate papulopustular acne. We treated 120 young women (with a mean age of 22 years old) with six peeling sessions at 2-week intervals. In the parallel clinical study design, one randomized group (n = 60, 50%) was treated using azelaic acid (AA), whereas the second group participated in pyruvic acid (PA) sessions. We evaluated the patients clinically twice (before and after treatment), using the Scale of Hellegren–Vincent Severity Symptoms to assess the acne diagnosis, and the Nati Analyzer to estimate the skin properties (oily skin, desquamation, porosity, and moisture). The clinical evaluation of the patients demonstrated a significant reduction of acne severity symptoms in both the AA and PA groups, after the peeling sessions. An effect was also found in terms of decreasing desquamation and the oiliness of the skin. PA showed a more significant reduction of greasy skin than AA. In conclusion, after the six peeling sessions using AA and PA, all patients showed better skin parameters in term of reduced oiliness and desquamation. Both AA and PA peelings are a safe and efficient treatment for mild acne, however, during the selection of one of the two acids, side effects, skin properties, and patients’ preferences should be taken into account. This study was registered in the ISRCTN registry (registration number ISRCTN79716614, 17/01/2020).

/pdf/a-comparison-of-the-effectiveness-of-azelaic-and-pyruvic-4jd8jqd34l.pdf

A comparison of the effectiveness of azelaic and pyruvic acid peels in the treatment of female adult acne: a randomized controlled trial

Acne and skin lesions that appear in its course deteriorate the quality of life of patients, cause depression and the emergence of suicidal thoughts. Cosmetic treatments can have a positive effect on improving skin condition by cleaning up skin eruptions, thus improving the well-being of affected people. Hydrogen purification is a treatment that uses alkaline water generated by a device, which reduces sebum from the surface of the epidermis. This is a novel treatment that has recently been introduced to beauty salons. On the other hand, cosmetic acids have been used for many years for treating people with acne vulgaris and give spectacular results in terms of improving the skin condition. In this study, skin condition was evaluated with a Derma Unit SSC 3 device. The Global Acne Grading System (GAGS) was used to check acne severity. Twenty-four women aged 19–21 years (M = 20.13, SD = 0.80) diagnosed with mild acne vulgaris and a high sebum level participated in the study. Group A underwent a hydrogen purification treatment using an H2jet manipulator, which ejected alkaline water from the manipulator under pressure. Group B underwent a hydrogen purification treatment with the use of a phytic, pyruvic, lactic and ferulic acids at 40% mixture (pH 1.4). A series of four treatments was performed at 14-day intervals in both groups. Skin parameters were measured before and 30 days after the series of treatment. Very good results were obtained in both groups. The skin eruptions in patients were reduced and we also observed lower amounts of sebum on the surface of the epidermis, and an improvement in skin hydration. However, in group B, the results were better than in group A. The study showed that the synergy of the treatments produced much better effects than those obtained by completing the hydrogen purification treatment alone.

/pdf/efficacy-of-hydrogen-purification-and-cosmetic-acids-in-the-3nbm3le0.pdf

Efficacy of Hydrogen Purification and Cosmetic Acids in the Treatment of Acne Vulgaris: A Preliminary Report

Background Achieving a satisfying quality of life for a patient by applying individually matched therapy is, simultaneously, a great challenge and a priority for contemporary medicine. Patients with visible dermatological ailments are particularly susceptible to reduction in the general quality of life. Among the dermatological diseases, acne causes considerable reduction in the quality of life and changes in self-perception that lead to the worsening of a patient's mental condition, including depression and suicidal thoughts. As a result, difficulties in contact with loved ones, as well as social and professional problems are observed, which show that acne is not a somatic problem alone. To a large extent, it becomes a part of psychodermatology, becoming an important topic of public health in social medicine practice. Pharmacological treatment of acne is a challenge for a dermatologist and often requires the necessity of cooperating with a cosmetologist. Cosmetological treatments are aimed at improving the condition of the skin and reduction or subsiding of acne skin changes. Aim The aim of this study was to assess the influence of selected cosmetological treatments on the general quality of life of patients with acne. Materials and methods The study group consisted of 101 women aged 19-29 years ([Formula: see text] years, SD =2.3 years). All subjects were diagnosed with acne vulgaris of the face. In the study group, the acne changes occurred over the course of 3-15 years ([Formula: see text] years, SD =2.7 years). Selected cosmetological treatments (intensive pulsing light, alpha-hydroxy acids, cavitation peeling, needle-free mesotherapy, diamond microdermabrasion and sonophoresis) were performed in series in the number depending on the particular patient's chosen treatment, after excluding contraindications. General quality of life of the patients was estimated using the Skindex-29 and Dermatology Life Quality Index (DLQI) questionnaires, before and after the cosmetological treatment. Results Statistical analysis of the data obtained from the Skindex-29 questionnaire in areas (emotions, symptoms and physical functioning) and DLQI questionnaire in areas (daily activities, leisure, work and school, personal relations and treatment) showed great improvement in the general quality of life after applying a series of cosmetological treatments. The results are statistically relevant at P Conclusion The cosmetological treatment significantly improved the general quality of life of patients with acne vulgaris and their skin condition, which was evaluated by the Hellgren-Vincent scale. It was proven that therapy performed in cosmetological clinics may become an integral part of or complete dermatological treatment.

/pdf/general-quality-of-life-of-patients-with-acne-vulgaris-24swzj6eyn.pdf

Karolina Chilicka

Papers

Heavy Metals and Human Health: Possible Exposure Pathways and the Competition for Protein Binding Sites.

A comparison of the effectiveness of azelaic and pyruvic acid peels in the treatment of female adult acne: a randomized controlled trial

Efficacy of Oxybrasion in the Treatment of Acne Vulgaris: A Preliminary Report

Efficacy of Hydrogen Purification and Cosmetic Acids in the Treatment of Acne Vulgaris: A Preliminary Report

General quality of life of patients with acne vulgaris before and after performing selected cosmetological treatments.