In this study, the XC40 carbon steel corrosion inhibition performance and the corresponding mechanisms of new triazole-based compound 2-(((4H-1,2,4-triazol-4-yl)imino)methyl)-4-bromophenol in 1.0 M hydrochloric acid (HCl) solution were investigated using weight loss measurement, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. Results from electrochemical measurements showed that the triazole-based compound were effective in inhibiting corrosion in acidic medium, such that the inhibition efficiency increased with increasing inhibitor concentration due to the adsorption of the inhibitor molecules on the metal surface. The maximum value was achieved at 10^-3 M at 25 °C, which was approximately 93.6%, 94.6% and 90.55%, according to the potentiodynamic polarization curves, EIS results and weight loss measurement, respectively. Additionally, with the temperature ranging from 25 to 55 °C, the corrosion inhibition ability of these compound was decreased. The polarization curves show that this compound act as a mixed-type inhibitor with predominantly anodic characteristics. In addition, it was established the Langmuir adsorption isotherm fits well with the experimental data. Finally, the inhibition efficiency of the triazole-based compound was discussed in terms of adsorption and protective film formation.

Phosphonate compounds are the basis of many xenobiotic pollutants, such as Glyphosate (N-(phosphonomethyl-glycine). Only procaryotic microorganisms and the lower eukaryotes are capable of phosphonate biodegradation through C–P lyase pathways. Thus, the aim of this study was to determine the presence of C–P lyase genes in Ecuadorian freshwater systems as a first step towards assessing the presence of putative glyphosate degraders. To that end, two Nested PCR assays were designed to target the gene that codifies for the subunit J (phnJ), which breaks the C-P bond that is critical for glyphosate mineralization. The assays designed in this study led to the detection of phnJ genes in 7 out of 8 tested water bodies. The amplified fragments presented 85–100% sequence similarity with phnJ genes that belong to glyphosate-degrading microorganisms. Nine sequences were not reported previously in the GenBank. The presence of phosphonate degraders was confirmed by isolating three strains able to grow using glyphosate as a unique carbon source. According to the 16S sequence, these strains belong to the Pantoea, Pseudomonas, and Klebsiella genera. Performing a Nested PCR amplification of phnJ genes isolated from eutrophicated water bodies, prior to isolation, may be a cost-effective strategy for the bioprospection of new species and/or genes that might have new properties for biotech industries, laying the groundwork for additional research.

Infection borne by Coronavirus SARS-CoV-2 has swept the world within a time of a few months. It has created a devastating effect on humanity with social and economic depressions. Europe and America were the hardest hit continents. India has also lost several lives, making the country fourth most deadly worldwide. However, the infection and death rate per million and the case fatality ratio in India were substantially lower than many of the developed nations. Several factors have been proposed including the genetics. One of the important facts is that a large chunk of Indian population is asymptomatic to the SARS-CoV-2 infection. Thus, the real infection in India is much higher than the reported number of cases. Therefore, the majority of people are already immune in the country. To understand the dynamics of real infection as well as level of immunity against SARS-CoV-2, we have performed antibody testing (serosurveillance) in the urban region of fourteen Indian districts encompassing six states. In our survey, the seroprevalence frequency varied between 0.01-0.48, suggesting high variability of viral transmission among states. We also found out that the cases reported by the Government were several fold lower than the real infection. This discrepancy is majorly driven by a higher number of asymptomatic cases. Overall, we suggest that with the high level of immunity developed against SARS-CoV-2 in the majority of the districts, it is less likely to have a second wave in India.

Description. Welcome to Prof. Rosario Isasi, J.D., M.P.H., invited lecturer tutoring channel on policy making on stem cells and genetic technologies. The talk is part of the NEURODAT’21 training program funded by IBRO-PERC Soft Skills Training call of the International Brain Research Organization (IBRO) and the Pan-Europe Regional Committee (PERC). NEURODAT’21 is devoted to promote soft skills on entry level medicine and also STEMS area students interested on neurosciences. This invited lecturer can made an introduction to the basic concepts related to bioethics, social, policy making, and regulatory affairs related to disruptive biotechnology, molecular biology, synthetic biology, and genetic technologies with emphasis in stem cells, gene editing, etc . Prof. Isasi, is a Research Associate Professor of Human Genetics at the Dr. John T. Macdonald Foundation Department of Human Genetics at the University of Miami Miller School ofMedicine (MSOM). She holds multiple appointments including, as Adjunct Professor of Law at UM School of Law and as member of the John P. Hussman Institute for Human Genomics and the Interdisciplinary Stem Cell Institute at the MSOM. Prof. Isasi’s research is devoted to identifying and analyzing the social, ethical and policy dimensions of novel and disruptive genetic technologies, such as gene editing and synthetic biology. She has built an international reputation as a scholar with particular expertise in the area of international comparative law and ethics regarding genomics and regenerative medicine. She holds many leadership roles in major international initiatives. From 2017-2020, Prof. Isasi was appointed as the President’s International Fellow of the Chinese Academy of Sciences (CAS)and is currently an Adjunct Professor at the CAS’ Institute of Zoology. She is a co-Principal Investigator and Ethics/Regulatory lead for the South East Enrollment Center a consortium member of NIH’s All of Us Research Program. At the All of Us she is the co-Chair of their Committee on Access, Privacy and Policy and Security (CAPS). In addition, she serves as the Ethics/Policy Advisor of the European Commission’s European Human Pluripotent Stem Cell Registry (hPSC^REG), as a member of the Advisory Board of the ASHG’s Human Genetics Scholars Initiative, the Diversity, Equity, & Inclusion Task Force and the Professional Practice & Social Implications Committee as well as of the Ethics & Policy Committee and Guidelines Task Force of the International Society for Stem Cell Research (ISSCR).

Description of channel. This channel is part of the NEURODAT’21 training program funded by IBRO-PERC Soft Skills Training call of the International Brain Research Organization (IBRO) and the Pan-Europe Regional Committee (PERC). NEURODAT’21 is a training program devoted to promote soft skills on entry level Medicine and also STEMS area students interested on Neurosciences. In this tutoring channels students will be allowed to do online public questions and comments about different topics of Deep Learning and its applications in Neurosciences. Prof. Isasi will answer all questions within his area of expertise. This professor may interact with you in Romanian, English, or Spanish.

Talk & Channel Topics. The emphasis is on ioethics, social, policy making, and regulatory affairs related to disruptive biotechnology, molecular biology, synthetic biology, and genetic technologies with emphasis in stem cells, gene editing, etc ., in Neurosciences.

Instructions for students. The steps for participation are: (1) Wait for channel starting in 2021-Dec-25, you will see a posting comments option/button, (2) Register/login with your email and password to validate your user, (3) Post your question/comment for the Prof. of the channel, (4) Wait for the email advising that professor has answered your question, (5) Make other questions related to this topic or other topics, (6) Request your attendance certificate to mol2net.chair@gmail.com or directly to the email of the professor.

General notes. (1) Students are allowed to made multiple questions following the same discussion threat or open new questions. (2) Some professors may release different materials, slides, etc., that the student can use to study and/or follow the discussion, click the button bellow to see the pdf files. (3) Language note: some professors allow students to select their favorite language of interaction according to professor communications skills, accordingly materials, questions, and answers may appear in these languages. (4) The channel will be open until conference finish the post-publication stage, contact chairpersons for doubts: mol2net.chair@gmail.com

Lactoferrin (Lf), a bioactive milk protein, exhibits strong anticancer and antifungal activities [1,2]. The search for Lf targets and mechanisms of action is of utmost importance to enhance its effective applications. A common feature among Lf-treated cancer and fungal cells is the inhibition of a proton pump essential for pH homeostasis called V-ATPase. Lf-driven V-ATPase inhibition leads to cytosolic acidification, ultimately causing cell death of cancer and fungal cells [2–4]. Given that a detailed elucidation of how Lf and V-ATPase interact is still missing, in this work we aimed to fill this gap by employing a multi-level computational approach. Molecular dynamics (MD) simulations of both proteins were performed to obtain a robust sampling of their conformational landscape, followed by clustering and protein-protein docking. Subsequently, MD simulations of the docked complexes and free binding energy calculations were carried out to evaluate the dynamic binding process and built the final ranking. This computational pipeline unraveled a putative mechanism by which Lf inhibits V-ATPase and identified key binding residues that will certainly aid in the rational design of follow-up experimental studies, bridging in this way computational and experimental biochemistry.

1. Acosta-Zaldívar M, Andrés MT, Rego A, Pereira CS, Fierro JF, Côrte-Real M. Human lactoferrin triggers a mitochondrial- and caspase-dependent regulated cell death in Saccharomyces cerevisiae. Apoptosis. 2016;21: 163–173. doi:10.1007/s10495-015-1199-9
2. Pereira CS, Guedes JP, Gonçalves M, Loureiro L, Castro L, Gerós H, Rodrigues LR, Côrte-Real M. Lactoferrin selectively triggers apoptosis in highly metastatic breast cancer cells through inhibition of plasmalemmal V-H+-ATPase. Oncotarget. 2016;7: 62144–62158. doi:10.18632/oncotarget.11394
3. Guedes JP, Pereira CS, Rodrigues LR, Côrte-Real M. Bovine milk lactoferrin selectively kills highly metastatic prostate cancer PC-3 and osteosarcoma MG-63 cells in vitro. Front Oncol. 2018;8: 1–12. doi:10.3389/fonc.2018.00200

4. Pereira CS, Andrés MT, Chaves SR, Fierro JF, Gerós H, Manon S, Rodrigues LR, Côrte-Real M. Lactoferrin perturbs lipid rafts and requires integrity of Pma1p-lipid rafts association to exert its antifungal activity against Saccharomyces cerevisiae. Int J Biol Macromol. 2021;171: 343–357. doi:10.1016/j.ijbiomac.2020.12.224

USEDAT: USA-Europe Data Analysis Training Congress Series is a Multi-center Trans-Atlantic initiative offering both scientific meetings and hands-on training courses active since 2015. This dual training course and scientific congress program admit students coming from both areas with strong computational background (Computer sciences, Mathematics, Physics). However, we especially welcome students from areas with experimental background (Chemistry, Engineering, Biology, Biotechnology, etc.). However, they are not entitled to receive NEURODAT'21 IBRO PERC label, training, or benefits. These students/participants will attend under our traditional USEDAT workshop label only. In all cases, students from both USEDAT and NEURODAT'21 courses and workshops will be encouraged to interchange experiences and participated in activities together. USEDAT initiative joins tutors from various sister summer schools, workshops, boot camps, hands-on training courses, and/or capstone courses of universities in United States and Europe. This includes courses and research workshops offered/chaired by professors of Miami Dade College (MDC), University of North Carolina at Chapel Hill (UNC), North Dakota State University (NDSU), Jackson State University (JSU), Tulane University New Orleans, Saint Thomas University (STU), and West Coast University (WCU) Miami, in United States and courses/workshops organized by professors / researchers of University of Coruña (UDC) Spain, EMBL-EBI European Bioinformatics Institute, Cambridge, United Kingdom, CNAM, Conservatoire National des Arts et Métiers, Paris, France, University of the Basque Country (UPV/EHU) and Ikerbasque, Basque Foundation for Science, Basque Country, Spain, and other European centers. Please see, download, and share our [USEDAT Flyer] and/or read our editorial paper [USEDAT Editorial.pdf]. Follow this link [MORE USEDAT PROGRAM DETAILS] to read more details about USEDAT program. USEDAT participants as well as training courses students are invited to submit short communications. However, being student of the training courses is not a requisite to participate on the congress. Researchers worldwide are also welcome to submit their communications directly as well.
USEDAT congress topics. USEDAT'21 welcomes papers about Statistics, Artificial Intelligence, Machine Learning, Graph Theory, Complex Networks, Time Series Analysis, Quantum Computing, etc. are welcome. This include theoretical developments as well as applications in Neurosciences, Cheminformatics, Bioinformatics, Medicinal Chemistry, Nanotechnology, Systems Biology, Epidemiology, Biomedical Engineering, Biotechnology, Energy, Biomass, Biofuels, Economy, Trading, Finances, Ciber-security, Education, Meteorology and Time Forecasting, etc. The program also promotes training and knowledge of ethical and legal regulatory issues (GDPR, REACH, OECD, FDA, etc.) about data use and data protection in all the previous areas.
USEDAT congress-training participation. Professors and students worldwide are welcome to submit their research works to be published in USEDAT Workshop and/or in any other of the MOL2NET conference workshops (despite of their interest or not on the course as students). For in-site participation contact the coordinators of the different courses or the general coordinator. For participation in the workshops, click submit to send the title and abstract of your communication. After that, wait to receive after approval email. Next, write your communication using the following [USEDAT Template.doc] file to write your communications, after that save a .pdf file and upload. Almost all schools have workshops published by the MOL2NET Conference series (see details at follows). The professors, researchers, and students interested on this workshop are also welcome to participate in the international network of courses offered by USEDAT program. The students of the program can visit one or more of the universities to receive personalized training. It may include introduction to experimental techniques (NMR, EEG, MS, HPLC, 2DGE, etc.) for data acquisition. However, the main focus is on computational algorithms (ML, AI, ANN, SVM, LDA, Deep Learning, SQL, Python, etc.) for data analysis and computational modelling and simulation in Chemistry (All), Biotechnology Biotechnology, Nanotechnology, Biomedical Engineering, etc. See all benefits for students and professors bellow. Follow this link [MORE USEDAT PROGRAM DETAILS] to read more details about USEDAT program.
NEURODAT'21 IBRO-PERC Training Course. This year our congress is one of the online hosts of the NEURODAT'21: IBRO-PERC Soft Skills Training course sponsored by the International Brain Research Organization (IBRO) - Pan-Europe Regional Committee (PERC). NEURODAT'21 IBRO-PERC Soft Skills Training course offers soft skills training focused on data analysis techniques, machine learning, artificial intelligence, cheminformatics, drug discovery, critical assay writing, regulatory issues, personal data protection, critical assay writing, etc. This year USEDAT is one of the online host congresses of NEURODAT'21 IRBO-PREC Soft Skill training program. This special training program shall focus on entry level neurosciences students coming from Medicine Pharmacy, Biomedical Engineering, or related degrees. Up to 30 students will receive full waives (enrollment free of cost), in special those students supervised by our course tutors in different universities worldwide. The program is directed to researchers and students worldwide. In order to enroll you can contact by email one of the tutors or professors of our committee, preferably those of your own university or area of residence, if any in the committee (please check committee bellow). NEURODAT'21 students should contact those tutors or committee members with the (IBRO-PERC label) students of USEDAT course may contact all other members of committee.
NEURODAT'21 IBRO-PERC Training Course Invited Talks & Tutoring Channels. As part of IBRO-PERC NEURODAT'21 Training we have hosting online a series of invited talks and/or tutoring channels. Consequently, USEDAT'21 congress will published the slide shows and/or covers of the talks made by professors of the IBRO-PERC NEURODAT'21 Soft Skills Training program. In addition, we will host a series of online tutoring channels of these professors as well. In this tutoring channels students will be allowed to do online public questions and comments about different topics covered by the channel within expertise of the professor in charge. Professors may allow students to interact with in more than one language, according to their communication skills, such as: English (Preferred), Euskera (Basque Language), Spanish, Portuguese, Galego, etc.
Topics of lectures and channels. All channels deal with topics related to the development of soft skills by students interested in Neurosciences. For instance, Neuroinformatics, Artificial Intelligence, Data analysis techniques, Machine learning, Cheminformatics & Drug discovery in Neurosciences, Critical assay writing, Neurosciences Regulatory issues, Biomedical research and Personal data protection, Chemical Neurosciences and Organic synthesis, Chemical characterization, NMR, IR, Mass Spectroscopy, of Chemical Compounds with Biological activity over the Central Nervous system, etc.
Instructions for Tutoring Channels students. The steps for participation are: (1) Wait for channel starting in 2021-Dec-25, you will see a posting comments option/button, (2) Register/login with your email and password to validate your user, (3) Post your question/comment for the Prof. of the channel, (4) Wait for the email advising that professor has answered your question, (5) Make other questions related to this topic or other topics, (6) Request your attendance certificate to mol2net.chair@gmail.com or directly to the email of the professor.
Lectures & Tutoring Channels notes. (1) Students are allowed to made multiple questions following the same discussion threat or open new questions. (2) Some professors may release different materials, slides, etc., that the student can use to study and/or follow the discussion, click the button bellow to see the pdf files. (3) Language note: some professors allow students to select their favorite language of interaction according to professor communications skills, accordingly materials, questions, and answers may appear in these languages. (4) The channel will be open until conference finish the post-publication stage, contact chairpersons for doubts: mol2net.chair@gmail.com
USEDAT-NEURODAT Sponsor Projects: NEURODAT'21 Course and Workshop are sponsored by IBRO-PERC Soft Training program, 2021, of the International Brain Research Organization (IBRO). USEDAT'21 workshop is also sponsored by the European Commission Project Participatory Approaches to a New Ethical and Legal Framework for ICT (PANELFIT H2020) focused on regulatory and data protection issues related to the uses on Information and Communication Technologies (ICTs).

The estimation of protein-ligand binding energies, which is important for structure-based virtual screening, can be performed over molecular dynamics (MD) trajectories, combining Molecular Mechanics (MM) energies with Poisson-Boltzmann surface area (PBSA) continuum solvation methods. In this context, the PBSA calculations, which estimate hydration free energies, rely on the assignment of atomic radii (PB radii). Several drug and drug-like molecules are halogenated and in force field methods, an off-center point-charge, also called extra point (EP), is often introduced at a given distance from halogen atoms (X) to emulate a positive region of the electrostatic potential of these elements (σ-hole). This simple strategy overcomes the fact that empirical force fields typically consider halogen atoms to carry a negative charge leading to unfavorable interactions halogen bond interactions. However, standard halogen PB radii are often incompatible with typical X-EP distances, placing the EP within the solvent dielectric [1]. To overcome this issue, we previously optimized the halogen PB radii for a single EP implementation taken from the literature in the context of AMBER/GAFF [1]. Given the multitude of EP implementations, herein, we present an extension of the PB radii optimization to other EP approaches in the context of the same (GAFF) and other force fields (e.g. CHARMM) [2]. For that purpose, the performance of PBSA was evaluated for 142 halogenated compounds for which the experimental hydration free energies are known. The optimized values for the halogen PB radii were chosen based on the minimization of the mean absolute error against experimental values. Additionally, the effect of the solute flexibility and nonpolar contributions was also explored.

Acknowledgements – FCT: doctoral grant SFRH/BD/146447/2019 and projects UIDB/04046/2020−UIDP/04046/2020 (BioISI) and UID/DTP/04138/2019 (iMed.U-Lisboa). FCT, Lisboa2020, Portugal2020, FEDER/FN, and EU (LISBOA-01-0145-FEDER-028455, PTDC/QUI-QFI/28455/2017)

[1] Nunes, R.; Vila-Viçosa, D.; Costa, P. J., J. Chem. Theory. Comput. 2019, 15, 4241−4251.

[2] Fortuna, A; Costa, P. J., J. Chem. Inf. Model. 2021, 61, 7, 3361–3375.

Chitosan is a linear amino-polysaccharide of β(1→4)-linked D-glucosamine and N-acetyl-D-glucosamine residues. Also called poly-β-(1-4)-2-amino-2-deoxy-β-D-glucose, it is a natural heteropolymer obtained by alkaline deacetylation of the amino acetyl groups of chitin, which is the main component of the exoskeleton of insects, crabs, shrimp, and krill. The design and fabrication of chitosan-based hydrogels is based on the association with glycerophosphate salt. The mixture remains liquid at room temperature, and it gels quickly when heated to body temperature.

This work, in the form of patent analysis, presents the state by introducing what has been innovated and patented concerning chitosan-based hydrogels. Furthermore, a detailed analysis of the patentability, by using the “chemical compounds search” of the PATENTSCOPE database, has been provided regarding publication years, inventors, applicants, owners, jurisdictions, and classifications.

Dear colleagues worldwide welcome to a joint call of CHEMBIOINFO-07: Chem-Bioinformatics Congress, München, Germany-Chapel Hill, USA, 2021 (see this section) and EJBCE VIII Meeting of Young Researchers in Structural Computational Biology, Coimbra, Portugal, 2021 (see next section). CHEMBIONFO-EJBCE form an inter-university trans-Atlantic Chem-Bioinformatics, Computational Chemistry, and Computational Biology congress series. From the America's side the event is organized by professors of University of North Carolina (UNC Chape Hill), Chape Hill, NC, USA, and professors of North Carolina Central University (NCCU), Durham, NC, USA. From Europe's side the event is organized by professors and researchers of Helmholtz Zentrum München - German Research Center for Environmental Health (GmbH), Germany, The European Bioinformatics Institute (EMBL-EBI), Cambridge, United Kingdom, Center for Neuroscience and Cell Biology (CNC), University of Coimbra (UC), Coimbra, Portugal, the University of The Basque Country (UPV/EHU) and IKERBASQUE, Basque Foundation for Science, Bilbao, Basque Country, Spain. This congress is associated to the MOL2NET International Conference Series on Multidisciplinary Sciences. MOL2NET (From Molecules to Networks), International Conference on Multidisciplinary Sciences, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland.Topics of Interest. CHEMBIOINFO series aims to bring together leading academics, researchers and scholars to share their experiences on all aspects of computational programing, modeling, simulations, or scientific computing dedicated to Computational Chemistry, Chemoinformatics, Bioinformatics, Systems Biology, Biocomputing, etc. We focus on applications to Medicinal Chemistry, Drug Design & Discovery, Pharmaceutical Industry, Natural Products Research, Toxicology, Vaccine Design, Biotechnology, Personalized Medicine, Biomedical Engineering, etc. We welcome contributions involving the following topic:Computational Chemistry & Chemoinformatics: Quantum Chemistry, Functional Density Theory (DFT), Ab Initio Methods, Semi-Empirical Methods, Machine Learning (ML) Quantum Chemistry Potentials, Molecular Mechanics/Molecular Dynamics (MM/MD), Molecular Docking, etc. Bioinformatics and Systems Biology: Proteomics, Genomics, BLAST and sequence alignment, Meta-Genomics, Protein folding and Protein Structure prediction, RNA secondary structure prediction, Protein Interaction Networks (PINS), Gene Regulatory Networks (GRN), Metabolomics and Metabolic Networks, Synthetic Biology, Data Analysis, and related techniques.Computer Coding, Data Analysis, Artificial Intelligence, and Soft Computing. The congress also deals with the development or application of computer languages, computational programs, and/or algorithms for the study of chemical and biological process and/or inspired on biological processes. This include programing in Python/Biopython, Perl/Bioperl, etc. Development or application of Machine Learning (ML), Artificial Neural Networks (ANN), Deep Learning Networks (DLN), Bayesian Networks, Random Forest, Classification Trees, Genetic Algorithms (GA), Swarm Intelligence (SI), Ant Colony Algorithms, Artificial Imune Systems, etc. Bioethics and Biolaw: Last, not the least, the workshop deals with all the Legal, Regulatory, and Bioethics issues emerging from use of new experimental and ICTs in the previous areas such as Drug patenting, Genome patenting, Drug re-purposing patents, Chem-Bioinformatics Software and Models Copyrights, etc. GDPR and Personal data protection in Human Bioinformatics, etc.Modalities of Participation. The congress series may run both in person and/or online depending on year. Participation in all modalities is not mandatory. In online/person presentations may include workshops, seminars, meetings with face-to-face discussion at both universities and/or online publication of papers, videos, etc.

Extreme environment have been an interesting object for microbiological research to study the diversity of extremophilic microorganisms. The ability to grow in extreme conditions makes the microorganisms unique. Thermophilic bacteria are bacteria that can grow at temperatures of 45-60°C. These organisms, each containing a catalog of enzymes and other bioproducts, could provide a highly valuable resource for biotechnological developments and applications. Biodiversity in geothermal springs in Algeria appears scanty and has not been thoroughly investigated. Geothermal springs are scattered in several areas in Algeria. The present study was conducted to isolate, identify, characterize and to determine the enzymatic activities of the thermophilic aerobic bacteria isolated from Hammam Righa Hot Spring. A total of 40 thermophilic bacterial strains were isolated from this Hammam. The optimum temperature of isolates was 60°C. Totally 14 bacterial strains were selected for this study. The phenotypic characterization (morphological, physiological, and biochemical tests) of those isolates was confirmed by genotypic method using 16S rRNA sequence analysis. 16S rDNA gene analysis found them related to Bacillus, Anoxybacillus, Geobacillus, Tepidimonas and Hydrogenophilus genera. Positive results on several enzymes such as amylase, caseinase, cellulase, chitinases and xylanase of most isolates are indication of potential applications of these bacterial products in biotechnology.