The enzymatic activity classification of the GH-70 enzymes is a challenge in Bioinformatics due to the high diversity of these sequences. From the 501 sequences reported when we accessed Cazy.org, just 58 were labeled into 6 EC number classes. In this paper we propose a semi-supervised classification algorithm based on the k-mers frequency descriptors with k equals to 2, 3, 4, 5 and 6 as alignment-free measures extracted from the sequences. The high dimensionality of the k-mers ( vectors and the increasing number of sequences lead to the application of big data Spark classifiers such as the ones in Apache MLlib. Specifically, the K-means clustering applied in an iterative way yields multiple results that can be ensemble in a semi-supervised second-round clustering step capable of detecting groups of similar sequences including the labeled and the unlabeled ones. Finally, external measures validate the ensemble clustering for the labeled sequences. Further improvements in the clustering and ensemble steps could raise the quality of classification.

The Streptococcus mutans is one of the main etiologic agents of multifactorial disease of caries. Adhesins like the antigen I / II are proteins of S. mutans and play an important role in caries lesions, even being a target for anti-cavity vaccines. C-phycocyanin (C-PC) is a blue-green heteroprotein which acts as a photosynthetic pigment for cyanobacteria such as Spirulina (Arthrospira) platensis and it has antibacterial effects. Thus, the C-PC could block the adhesins and represent an inhibition the caries process. Verifying the possible docking beween C-PC and adhesion protein antigen I/II of S. mutans in the main goal of this study. We used the PRISM web server (algorithm based on structural matching) for to check the interaction of the C-PC in its complete form (Full) or F chain with adhesion protein (antigen I / II) of S. mutans. The Full C-PC did not interact with the adhesion, while the F chain interacted with a binding energy of -17.12establishing 01 Hydrogen bridge and 139 varied connections (polar, nonpolar, favorable and unfavorable). Thus, the interaction of F chain with adhesion protein of S. mutans indicates a possible anticaries role of C-PC, encouraging continuity of studies in this area.

Natural products have been the mainstay of chemotherapy for years. Drug resistance in tumor cells is a major cause of failure in chemotherapy treatment. Several factors support this resistance and one of the main factors is the presence of drug efflux pumps such as ABCB1 transporters. The search for molecules capable of blocking the efflux by ABCB1 is important to increase the success of chemotherapy treatment. The Allicin (ALC) is one of the most biologically active compounds in freshly crushed garlic and the propolis-benzofuran B (PBB), a bioactive natural product isolated from honeybee propolis resin. ALC and PBB have already demonstrated anti-tumor effects, so they could block ABCB1. Comparing the binding pattern of ALC and PBB with ABCB1 through molecular docking was the main objective of this study. The docking simulation by AutoDock Vina demonstrated a binding energy with the ABCB1 more negative for PBB (-9.2 Kcal/mol) and less negative for ALC (-4.7 Kcal/mol). ALC linked to an extracellular region of ABCB1, whereas PBB bounded close to the nucleotide binding domain (intracellular portion) of ABCB1. The ALC established 02 and PBB 03 Hydrogen bonds with ABCB1. The number of hydrophobic interactions with ABCB1 was the same (10 interactions) for both molecules. Considering the more negative binding energy and the higher number of hydrogen bonds (evidence of greater affinity and stability) PBB appears to be a better ABCB1 inhibitor. However, it is necessary to continue in vitro and in vivo studies.

Natural products comprise several medicines. The curcumin (CRC) is a constituent of the spice turmeric and part of the mixture of compounds referred to as curcuminoids. The Piperin (PPR) is the major pungent alkaloid present in the fruits of Piper nigrum L. Both have several biological activities, including anti-inflammatory. The inflammatory process is important for tissue homeostasis, however its imbalance is related to several pathologies. Cyclooxygenase-2 (COX-2) participates in the inflammatory process by converting arachidonic acid into prostaglandins (inflammatory mediators). Understanding the connection pattern, at the molecular level, of CRC and PPR with COX-2 can assist in the development of research on natural anti-inflammatories. Comparing the binding pattern of CRC and PPR with COX-2 through molecular docking was the main objective of this study. The docking simulation by AutoDock Vina demonstrated a binding energy with the COX-2 quite similar: for CRC -8.8 Kcal/mol and for PPR -9.0 Kcal/mol. In addition, the binding site at COX-2 was also similar for CRC and PPR. The number of Hydrogen bonds and hydrophobic interactions established with COX-2 was exactly the same for CRC and PPR (01 Hydrogen bond and 12 hydrophobic interaction), however the COX-2 amino acids involved in these bonds were not the same. The energy patterns, location and types of binding established with COX-2 were similar for CRC and PPR, so the anti-inflammatory properties may be similar. In this sense, it would be important to continue in vitro and in vivo studies with both molecules.

A large part of electricity consumption in hospitals is spent on air conditioning equipment. This is due to the fact most equipment is old and has low energy efficiency. In addition, in some places there are no rules of use the air conditioning and it can be used at temperatures that do not generate thermal comfort for patients, also causing greater energy consumption. The present work develops a non-invasive system for control and automation of conciliated air, seeking energy efficiency and low cost of implementation, combined with sustainability and thermal comfort. Using the same infrared communication principle as conventional remote controls, a drive module with a Wi-Fi connection was developed, connected to a database that contains the equipment information. The activation and control can be done remotely. The drive module is composed of a power supply, an IR LED and a microcontroller with Wi-Fi connection. The database used is PostgreSQL and to perform the communication between these two systems, a web page was created with login and password, where the user can start the equipment and also configure operating hours so that they work autonomously. Until now, tests have been carried out on air conditioning units in the split model, commanding them remotely, showing that the system is capable of accomplishing its purpose. Future studies will evaluate if this systems will reduce the energy costs.

FTIR-ATR, DFT Studies of Adapalene 0.1% and Benzoyl peroxide 2.5% gel and its Efficacy in the Treatment of Acne Vulgaris

Padmavathi R¹*, Rajamannan B², Gunasekaran S³, Ramkumar G.R⁴, Sankari G⁵, Muthu S⁶

1 Department of Physics, Meenakshi Sundararajan Engineering College, Kodambakkam, Chennai, 600024, TN, India.

Pathmavati@gmail.com

2 Department of Engineering physics, FEAT Annamalai University, Annamalai Nagar, 608002,

Chidambaram, TN, India. rajamannan1@gmail.com

3 Research and development St. Peter’s Institute of Higher Education and Research, St. Peter’s

University, Avadi, Chennai, 600054, TN, India. deanresearchspu@gmail.com

4 Department of Physics, C. Kandaswaminaidu College for Men, Anna Nagar East, Chenna-600102,

TN, India. gr.ramkumaar@yahoo.com

5 Department of Physics, Meenakshi College for Women's, Kodambakkam, Chennai-600024, TN, India.

gsankarik@gmail.com

6 Department of physics, Govt. Thirumagal Mills College, Gudiyatham-632602, Vellore, TN, India.

mutgee@gmail.com

Correspondence: pathmavati@gmail.com

Abstract

Adapalene 0.1% and Benzoyl Peroxide 2.5 % (ADP+BPO) is a topical gel used in the treatment of acne vulgaris. In this study, the experimental and theoretical spectroscopic studies of the gel ADP + BPO using FTIR-ATR technique were carried out. The geometrical parameters and spectroscopic analysis were performed using DFT methods by RHF/6-31G basis sets. The optimized geometrical parameters, vibrational wavenumbers of the normal modes, Mulliken atomic charges, HOMO-LUMO, MESP, etc., of the compound, were also calculated. Including, the present study is to evaluate the safety and efficacy of the (ADP+BPO) fixed-dose combination, in a few teenage boys and girls (both male and female) for the treatment of Acne vulgaris. In diagnosing all diseases, the blood serves as the important metabolic transport system in every human body. Instead of analyzing blood to diagnose Acne Vulgaris, hair is a tissue sample used to detect acne vulgaris using FTIR-ATR spectroscopic technique. The Biomolecular changes due to disease, acne vulgaris present in the blood, hair that looks like blood will also reflect the same Biomolecular changes present in the blood. A single scalp hair was collected from 20 male and female subjects between the ages group of 20-25. On a daily basis, a combination of ADP+BPO was applied on the face for three months. After the medication, FTIR spectra of the Acne vulgaris, hair samples (Post-treatment) were recorded in the mid-infrared region, and the biomarkers for the acne vulgaris samples with specific peaks during the before treatment (Pre-treatment) were analyzed and compared with, hair samples of healthy subjects. Some of the biomarkers such as R₁ = I _3264/2864, R₂ = I _1633/2864, R₃ = I _1516/2864, and R4 = I _1454/2864 were used as diagnostic parameters, the significance of the intensity ratio results were estimated using dependent t-test statistic method. For the statistical interpretation, a low p-value (p<0.05) is taken as statistically significant.

Keywords: Acne Vulgaris, ADP+BPO, FTIR-ATR, DFT, Scalp hair tissues, Biomarker.

We provided a microservice developed in Nodejs connected to Google Cloud services. From a photograph of the ID obtained through a mobile device, its content is analyzed to extract its information. The Vision AI API uses AutoML Vision, which is capable of interpreting text. The information returned by the Vision AI service is processed in the microservice and the confidential information is anonymized, to be stored in a MySQL database server. The microservice is part of a mobile application to register the entry of citizens to a government institution.

One of the main difficulties in the world is the inadequate disposal of waste, which generates several environmental and social problems, such as pollution, flooding and damage to public health. The main goal of this project is to develop a robot prototype to collect waste in an automated way, generating efficiency and agility. The LEGO Mindstorm EV3 kit was used to build the robot, using color and presence sensors.
The robot follows a certain path, defined by a black line detected with the color sensor. Upon detecting an object in its front, the robot collects and loads
the waste until the end of the route that was defined as appropriate place for disposal, marked by a gate. After the end of the route, the process is automatically restarted. The robot performs the proposed tasks as expected. This robot prototype contributes to the reduction of the aforementioned problem, collecting the waste and disposing of it in the appropriate place. This project is a robot prototype that can be developed for real situations using other robotic resources.

Diabetes mellitus is a common chronic metabolic disease that constitutes a risk factor to patient infected by Covid-19. Aldose reductase enzyme catalyzes the metabolic glucose-sorbitol conversion for the polyol pathway in diabetic conditions. The accumulated sorbitol in the tissues has been reported to be responsible for diabetic complications such as cataracts, retinopathy, neuropathy, and nephropathy. Inhibitors of aldose reductase are considered as therapeutic target in prophylaxis and treatment of these affections. A particular case, have been studies the flavonoids isolated from fruits, vegetables and medicinal plants. In the current paper we development a Generalized Linear QSAR model using MATLAB and molecular descriptor implemented in DRAGON software. A result shows a model adjusted whit R² of 0.948. The model was extensively validated according to OECD regulatory principles by mean of internal and external validation exercises. In addition, the applicability domain was obtained to warranty the trustworthy of the predictions. Due to it predictive power (R²ext = 0,943) the model was used to predict the ALR2 inhibition by the flavonoids reported in Jatopha gossypifolia L. The ellagic acid was the most promising metabolite (pIC₅₀ predicted = 12.69), which is into the applicability domain and have drug-like properties for oral administration. Finally, we can conclude that proposed tools are useful to the quick and economic identification of drug potential candidates against ALR2 in diabetic complications.

Type 2 Diabetes Mellitus (DM) is one of the relevant changes observed in Metabolic Syndrome (MS), which in turn is inherent to obesity. In extreme cases of obesity, bariatric surgery is indicated, reflecting directly on weight loss and improving metabolic rates. Scientific studies show a clinical improvement in glycemic values a few days after surgery, which disassociates the improvement presented, from the weight loss condition. The reversal of type 2 diabetes would be associated with changes in the entero-insular axis resulting from duodendo-jejunal exclusion, which would trigger an increase in the production of incretins such as GLP1 (Glucagon-like peptide-1) and a decrease in GIP (glucose-dependent insulinotropic polypeptide) reflecting directly in the body's sensitization to insulin. A bibliographic survey was carried out through scientific articles searched on the various research platforms such as Scielo and Google academic to verify the real causes of the clinical improvement of post-bariatric glycemic indexes. The restructuring of the gastrointestinal tract excluding the jejunal duodenum facilitates the action of incretins, modulating their production and improving metabolic rates. The gastroplasty with the best therapeutic results for DM was Roux Y derivation, but the patient must undergo changes in habits, such as healthy eating and physical activity.