bluuebunny/crossref_metadata_2025 huggingface dataset:
Estudo teórico da nitração de anéis aromáticos em fase gasosa
Authors: Cangussu Arthur Henrique Magela , Baptista Leonardo
Published: January 2021

Nitro-aromatics compounds are more toxic and cancerous than their aromatics parents. Unfortunately, these compounds were identified in Diesel engines emissions and in particulate matter collected in urban areas. By these reasons, the present project aims to investigate the gas phase mechanism of the aromatic nitration following two proposals found in the literature. The proposed mechanisms have been studied by methods based on density functional theory: M06-2X, B3LYP and B2PLYP. Further, the electronic energy of all molecules that take part in the mechanism has been corrected by CCSD(T) method. All study was performed with cc-pVTZ basis set. The results showed that reactions between phenil radical and NO2 proceeds without a barrier forming a vibrational and rotational excited nitrobenzene. The evaluated Arrhenius parameters indicates that the formation of benzene nitrite is faster than the formation of nitrobenzene, while the reaction path initialized by OH addition to the aromatic ring, it is only important at high temperatures. The partial results indicate the formation of nitrophenol during the combustion, in agreement with experimental evidences.
Lipase-catalyzed O-acylation of (RS)-propranolol is determined by the acyl group length
Authors: Zapata-Romero Gilberto A. , Doerr Markus , Daza Martha C.
Published: January 2021

We employed a computational modeling approach to study the Michaelis complexes of (R)- and (S)-propranolol with serine-acylated Candida antarctica lipase B using four acyl groups: ethanoyl, butanoyl, octanoyl and hexadecanoyl. Our methodology involves sampling Michaelis complex conformations, first through ensemble docking using consensus scoring, and second by molecular dynamics simulations employing a quantum mechanics/molecular mechanics approach. The conformations are then categorized into two classes of near attack conformations, according to the distance of (a) the amino and (b) the hydroxy group of propranolol to the catalytic residues. The relative populations of these two classes of conformations was found to be consistent with the experimentally-observed exclusive chemoselectivity toward O-acylation with ethanoyl. Furthermore, we predict that increasing the length of the hydrocarbon chain of the acyl group will cause O-acylation to be unfavorable.
ESTUDO DO EFEITO SOLVENTE NAS PROPRIEDADES ÓPTICAS NÃO LINEARES DE DERIVADOS POLIÊNICOS
Authors: Oliveira Ector Vantwyly Sales de , Souza Keyla Mirelly Nunes de , Silva Juliana Angeiras Batista da , Machado Ana Elizabete de Araújo
Published: January 2021

The study of the properties of nonlinear optics (ONL) has been highlighted as a line of research of great importance for the nanotechnology, and the magnitude of the first hyperpolarizability (ꞵ) is strongly related to properties of interest for this area. Molecular modeling has shown a useful tool to assist in the design of materials with ONL applications. Thus, we have calculated using computational chemistry methods (DFT - through the functionals B3LYP and CAM-B3LYP - and MP2) electrical properties, such as the first hyperpolarisability (ꞵ), as well as evaluating the inclusion of the solvent effect, in an attempt to determine a suitable methodology for reproducing the values obtained experimentally, which may assist in the design of new compounds with improved properties. The set of molecules evaluated comprised small aromatic compounds that contain acceptor groups (of the cyanovinyl type) and electron donors, which were previously investigated experimentally in solution (DMSO solvent) by Singer et al. (K. D. Singer, J. E. Sohn, L. A. King, H. M. Gordon, H. E. Katz, C. W. Dirk, J. Opt. Soc. Am. B 6, 1339, 1989). The DFT functional CAM-B3LYP performed well in relation to the method with the highest computational demand MP2. The inclusion of the solvent effect (SMD method) was important to obtain results comparable to the experimental results.
A Numeric Solution of the Quantum Rigid Rotor
Authors: Morais Guilherme de Souza Tavares de , Custodio Rogério
Published: January 2021

The Variable Fixed Grid Method (VFGM) combines numerical techniques of differentiation and integration to solve the Schrödinger equation in its integral form. The method is extremely simple and allows to overcome difficulties found in conventional resolutions and when coupled equations are produced. However, difficulties arise when curvilinear coordinate systems are used because there are no well-defined boundary conditions for the angular functions. Systematic numerical alternatives were performed using the rigid rotor model. A transformation of variables proved to be efficient for calculating energy and the wave function. The difficulties are located at the poles where the Jacobian of the curvilinear coordinate system is canceled. The method used in this work allows a greater application of VFGM for systems in different curvilinear coordinate systems.
Ab-initio Calculations of Structural Parameters, Band Structure and Density of States of Delafossite CuAlO
Authors: Carlos-Chilo A.F. , Aragon F.F.H. , Villegas-Lelovsky L. , Pacheco-Salazar D. G.
Published: January 2021

Delafossite CuAlO2 is a p-type transparent semiconductor oxide with space group R-3m (N°166) is a material with extended applications in different fields. Structural parameters, band structure, and density of CuAlO2 have been investigated in the light of the Density Functional Theory (DFT) using PBE pseudopotentials (norm-conserving pseudopotentials). Our calculations are performed with the ABINIT package using cut-off energy of 100 Hartree, showing convergence to cut-off energy up to 30 Hartree. The lattice parameters of CuAlO2 obtained after the relaxation process are a = b = 2.904 Å and c = 17.202 Å; and consequently, volume of V=174.014 Å3 , also the derivate of the bulk modules Bo´=4.1, and bulk modulus Bo=174 Gpa were found. We find that discrepancies between our calculated lattice parameters a, c, and c/a are overestimated about 0.798%, 0.591%, and 0.219% compared to the reference’s theoretical calculations of Qi-Jun Liu et,al respectively. The calculated energy band structure of CuAlO2 and the high-symmetry points of Brillouin Zone show that the delafossite structure has an indirect band gag (~ 1.21 eV) because the top valence and the bottom conduction are found at F point and Г point, respectively. This work aims to study structural parameters, band structure, and density of states of delafossite CuAlO2 and give one application as solar cell.
Estudo de Docking da Bcr-Abl (PDB, 1OPJ) com Inibidores de Segunda Geração: Dasatinibe e Afatinibe
Authors: Rocha Kelvyn M. L. , Nascimento Érica C. M. , Martins João B. L.
Published: January 2021

Chronic myeloid leukemia is a type of cancer which affects hematopoetic cells, causing excessive proliferation of white blood cells which eventually leads to loss of function and resistance to apoptosis (stage known as acute leukemia). Researchers have shown that many CML cases are associated with mutant transcripts of the Philadelphia chromosome (i.e. BCR-ABL), whose effects are pharmacologically treated. The first successful drug in that matter is imatinib, a competitive inhibitor which caused groundbreaking advances in the treatment of CML. However, many patients develop resistance to the therapeutic effects of this drug. To solve this problem, several new drugs similar to imatinib have been developed in search for a new revolutionary molecule, with the same therapeutic potential. In this work, we study two second-generation inhibitors, dasatinib and afatinib, and compare their interactions with those of imatinib. Furthermore, we calculated the inhibition constant of afatinib, which is currently not used in this particular protein.
Análise de RMS de 13C usando GIAO, CSGT e IGAIM: Fatores de escalonamentos de Terpenos
Authors: Alves Geomar Souza , Costa Fábio Luiz Paranhos , Chaves Neto Antônio Maia de Jesus , Mota Gunar Vingre da Silva
Published: January 2021

Terpenes are natural products that have several biological and pharmacological properties that are directly related to their chemical structures. In the structural determination of organic molecules, Nuclear Magnetic Resonance (NMR) is used on a large scale. The chemical shift (δ) being the most important parameter. The present study aims to develop and test (the elemol molecule will be used for this purpose) δ scaling factors from 13C to terpenes, based on linear regressions. 10 complex sesquiterpene molecules were selected with the unmistakably determined structures (confirmed with X-ray crystallography). The geometries were optimized at the B3LYP / 6-311 + G (d, p) level, in the gaseous phase, and the δ will be obtained at the PBE0 / aug-cc-pvdz level with three different approaches GIAO, CSGT and IGAIM, in phase gaseous and liquid, where the PCM model (polarized continum model) was used. The TMS (tetramethylsilane) was used as a reference and the experimental data of 13C were obtained in chloroform. The results of scaled RMS for the terpenes used to generate the scaling factors show that when the effects of the solvent are taken into account, even implicitly, there is an improvement in the reproduction of experimental data. However, the difference in scaled RMS values is not large enough to justify taking into account interactions with the solvent, at least with the PCM model. It is interesting to note that with the level of theory PBE0 / aug-cc-pvdz, the GIAO method presented a lower performance than the other 2 used. Another interesting point is that its calculation time, according to the simulations generated in this work, was, on average, 30% greater than the CSGT and IGAIM. Thus, for studies with terpenes, with this level of theory, the use of the GIAO method is not indicated.
Development of a Direct Method to Calculate pKa Using Electronic Structure Methods
Authors: Dutra Felipe Ribeiro , Custodio Rogério
Published: January 2021

A new methodology for calculating pKa was developed, based on a direct method in aqueous solution. From a selective adjustment of the free energy of the solvated proton, using molecules with a well-defined experimental property as reference, an appropriate value for can be determined using explicit or not explicit water molecules and an implicit SMD model. The selected reference set plays an important role in the prediction and the selection of chemically diverse molecules contributes to a better estimate of the pKa value. Considering the SMD solvation model, different levels of calculations were investigated: the semi-empirical (AM1 and PM6), density functional (M06-2X, LSDA, among others), with the aug-cc-pVTZ basis. The method is effective in predicting the pKa of 44 monoprotic carboxylic acid molecules, with several pKa shifts less than one unit. Less costly methods were very efficient in predicting pKa such as semi-empirical levels without explicit water and the LSDA/aug-cc-pVTZ level containing or not explicit molecules.
Potential Mean Force for Chitosan and Glyphosate
Authors: Faria Roberto Ribeiro , Sousa Neto Lourival Rodrigues de , Batista Victor de Sousa , Reis Keli Cristina Barbosa dos , Abrahão Junior Odonírio
Published: January 2021

Glyphosate is the most widely consumed herbicide in the world and has threatening and harmful properties to living beings due to its chronic toxicity and carcinogenic activity. That is why the proposal to remove glyphosate through chitosan in an aqueous medium arose, due to the high capacity of the biopolymer to chelate contaminants. This can be achieved computationally, simulating models representing real systems, such as the Molecular Dynamics (MD) methodology, mainly in models of atomistic force fields such as OPLS-AA (Optimized Potentials for Atomistic Liquid Simulations) used here, through the computational software GROMACS 4.6 (Groningen Machine for Chemical Simulations). However, this work aims to calculate the Potential Mean Force (PMF) of chitosan and glyphosate binding through 594 simulations by Steered Molecular Dynamics (SMD) using umbrella sampling method, performing the gradual removal of the herbicide in 3 different Cartesian axes ( + x; + y; + z) and in 3 different temperatures (288 K, 298 K, and 308 K) adding 9 systems with 66 simulations for each axis and 198 simulations for each temperature. The glyphosate adsorption process occurs mainly by formation of electrostatic interactions caused by its high polarity groups, such as phosphonate, carboxylate, and amine with the chitosan's groups such as non-acetylated amine groups, primary and secondary hydroxyls. The energy barriers showed very close values in all systems, indicating enough disturbance samples to satisfy Jarzynski's equality. This fact suggested the lack of specificity regarding the axis of untying of the herbicide in relation to chitosan since the great proximity between all the PMF calculations performed was evident. Therefore, the promising potential of chitosan as a glyphosate adsorbent was theoretically confirmed, it agrees with experimental studies of the attempt to remove the herbicide glyphosate in chitosan in desorption processes.
AC/DC analysis of infrared intensities by means of QTAIM and Hirshfeld atomic charges and dipoles
Authors: Richter Wagner Eduardo , Duarte Leonardo José , Bruns Roy Edward
Published: January 2021

Infrared intensities of water were partitioned using the AC/DC analysis employing QTAIM and Hirshfeld atomic charges and dipoles. By including atomic dipoles, both models are superior to those based solely on point charges, but their descriptions of the IR intensity profiles are still remarkably different. Whereas QTAIM points towards opposite charge and dipole contributions to the dipole, Hirshfeld indicates these contributions to be aligned to one another, and this is propagated into the Atomic and Dynamic Contributions for the asymmetric stretch of water. Therefore an earlier demonstration on the need of atomic polarizations for achieving accurate descriptions of IR intensities must be further refined to find out the best polarization model, i.e. the one which will provide the most meaningful interpretations to IR intensities. The Atomic Contributions recently developed by our group seem to be a valuable tool for pursuing this systematic study on charge models featuring atomic polarizations, not only employing QTAIM and Hirshfeld partitions but any other scheme delivering charges or charges and dipoles.
Explaining SARS-CoV-2 3CL Mpro binding to peptidyl Michael acceptor and a ketone-based inhibitors using Molecular fractionation with conjugate caps method
Authors: Solis-Calero C , Morais PA , Maia Jr FF , Freire VN , Carvalho HF
Published: January 2021

The main protease SARS-CoV-2 3CL Mpro (3CL-Mpro) is an attractive target for developing antiviral inhibitors due to its essential role in processing the polyproteins translated from viral coronavirus RNA. In this work, it was obtained non-covalent complexes of this protease with two distinct ligands, a peptidyl Michael acceptor (N3) and a ketone-based compound (V2M). The complexes were modeled from processed crystallographic data (PDB id: 6LU7 and 6XHM respectively) using combined quantum mechanics/molecular mechanics (QM/MM) calculations. The QM region was treated at the PBE-def2-SV(P) level, while the Amber-ff19SB force field was used to describe the MM region. The obtained models were used to perform calculations for describing the protease/ligand binding, based in the framework of the Density Functional Theory (DFT) and within the Molecular Fractionation with Conjugated Caps (MFCC) scheme. Our results have shown values for the total interaction energies of -111.84 and -111.64 kcal mol-1 having as ligands a N3 and V2M, respectively. Most importantly, it was possible to assess the relative individual amino acid energy contribution for the binding of both ligands considering residues around them up to 10 Å of radial distance. Residues Gln189, Met165, Glu166, His164, and Asn142 were identified as main interacting amino acid residues for both complexes, being their negative interaction energy contributions higher than -5.0 kcal mol-1. In the case of 3CL-Mpro/ V2M complex, we should add His41, Ser144, and Cys145 as main contributing residues. Our data also have shown that interactions of type π-amide, π-alkyl and alkyl-alkyl and carbon hydrogen bonds should be also considered in order to explain the binding of 3CL-Mpro with the selected inhibitors. Our results also determined that the carbonyl-L-leucinamide scaffold of both inhibitors is its main determinant of binding with a contribution to the energy of interaction of 54.51 and 50.69 kcal mol-1 for N3 and V2M, respectively.
A molecular dynamics simulation study of interactions between aprotinin and transmembrane serine proteases TMPRSS2 and prostasin
Authors: Solis-Calero C , Carvalho HF
Published: January 2021

Aprotinin is a small protein, which inhibits trypsin and related proteolytic enzymes, it has been shown experimentally that it can inhibit SARS-CoV-2 replication.However, the molecular mechanisms relate to it are not totally known. TMPRSS2 is a human transmembrane serine protease which is important for viral spread and pathogenesis. In the current study, we use homology modeling for obtaining an initial structure of the complex between aprotinin and TMPRSS2, having as template the crystallographic structure of the complex between aprotinin and prostasin, other transmembrane serine protease which is related to other processes such as the regulation of hypertension. The binding modes of both complexes were predicted based on initial geometry optimization, and molecular dynamic simulations, calculating MM/PBSA and MM/GBSA free-energy calculations after the simulations. The calculated binding free energies suggested a better affinity of TMPRSS2 to aprotinin than prostasin. Moreover, hydrogen bond analyses along the trajectory simulation showed that the hydrogen-bond networks between TMPRSS2 and aprotinin are more stable than the corresponding to prostasin and aprotinin which explain their higher binding free energies. Additionally, in order to elucidate the different contributions of KLK14 residues to the free energy of binding, MM/GBSA free-energy decomposition analyses were performed. Based on their results, Glu97, Glu144H, Asp189 and Ser190 residues have been postulated as TMPRSS2 potential hotspots for its binding to aprotinin and by extension to other possible inhibitors.
Structural, Electronic, Magnetic and Adsorption Study of a Cu–3,4–Hpvb MOF
Authors: Barrionuevo Manoel V.F. , Dezotti Yuri , Añez Rafael , Barros Wdeson Pereira , San-Miguel Miguel A.
Published: January 2021

Herein, we present a theoretical study of a proposed metal-organic framework (MOF) based on Cu complexes of 3{2-(4-pyridinyl)vinylbenzoic} acid (3,4–Hpvb), which belongs to a monoclinic crystal symmetry system of type P121/c1. By using periodic boundary conditions (PBC) within the density functional theory (DFT) framework, as well as through the density of states (DOS) analysis, we suggest that thanks to the metal center, the bulk material has a magnetic character of about 2.27 μB/cell. All the coordinated atoms presented a slight magnetization character, and more interestingly, the carboxylic carbon from the acid groups is also influenced by the partial magnetization of its oxygen atom, which coordinates to the metal center. Yet for the adsorption studies, we show that the adsorption of a monoatomic gas as Ar tends to present little to no polarization of the MOF’s organic structure, and there is a decrease of the adsorption energy as more Ar atoms are added to the pore. Also, for CO2 the adsorption energy tends to decrease from 1 to 2 molecules but increase as the pore is populated with 3 to 4 molecules, causing a significant polarization of the MOF’s structure. Finally, we investigated the adsorption of dimethylformamide (DMF), which caused an expressive polarization of the MOF’s structure, and showed a strong interaction with the MOF, with increasing strength from 1 to 4 molecules.
Non-equilibrium molecular dynamics simulations of ionic liquids under extreme shear
Authors: Bernardino Kalil , Ribeiro Mauro Carlos Costa
Published: January 2021

Ionic liquids are called designer solvents because their physical properties can be tuned by the selection of different combinations cation and anion. Understanding the relation between the chemical structure and the viscosity and how the shear rate can affect the relative arrangements of the ions are important for practical applications specially as lubricants. Reverse non-equilibrium molecular dynamics (RNEMD) simulations were performed to study the effect of the shear rate over the viscosity and the structure at molecular level of four different imidazolium based ionic liquids. Since it is already well known that the absence of explicit electronic polarizability in usual classical force fields leads to artificially slow dynamics in ionic liquids, a Drude polarizable force field was employed in all simulations. Non-newtonian behavior is observed at shear rates at GHz scale, with a progressive reduction of the viscosity at the same time that the structure of second and further coordination shells are partially disrupted. The liquids that displayed the greater structural changes with increasing shear rate also displayed the strongest variation in the viscosities. At the highest shear rates studied, the imidazolium rings tends to align parallel to the induced flux, an effect similar to the well-known align of polymer chains under shear, despite becoming significant for ionic liquids only at extremely high rates.
Energy transport in conjugated polymers: electronic structure and kinetic Monte Carlo simulations
Authors: Paiva Laura Simonassi Raso de , Sousa Leonardo Evaristo de , Oliveira Neto Pedro Henrique de
Published: January 2021

Conjugated polymers are materials that have attracted much attention from the research community because of their charge and energy transport properties. In this sense, it is necessary to understand the mechanism behind exciton transfer in this particular class of systems. However, direct application of procedures done for different organic compounds is not straightforward for long polymeric chains, because such procedures would be computationally impracticable. In that matter, alternative treatments are required. In this work, we perform spectrum simulations for poly-thiophene (PTH) and poly(p-phenylene vinylene) (PPV) chains by analyzing the evolution of electronic properties with oligomer sizes and its effects on exciton diffusion. Furthermore, employing a kinetic Monte Carlo model, we also investigate the efficiency of intrachain exciton diffusion. Our results show a reliable description of the optical properties for long polymeric chains, and a comparison is made between the different approaches in describing the optical properties of such polymers. This study may be useful in the development of more sophisticated optoelectronic devices that use conjugated polymers as its active materials.
The Computer Will See You Now: Overcoming Barriers to Adoption of Computer-Assisted History Taking (CAHT) in Primary Care
Authors: Spinazze Pier , Aardoom Jiska , Chavannes Niels , Kasteleyn Marise
Published: January 2021

Patient health information is increasingly collected through multiple modalities, including electronic health records, wearables, and connected devices. Computer-assisted history taking could provide an additional channel to collect highly relevant, comprehensive, and accurate patient information while reducing the burden on clinicians and face-to-face consultation time. Considering restrictions to consultation time and the associated negative health outcomes, patient-provided health data outside of consultation can prove invaluable in health care delivery. Over the years, research has highlighted the numerous benefits of computer-assisted history taking; however, the limitations have proved an obstacle to adoption. In this viewpoint, we review these limitations under 4 main categories (accessibility, affordability, accuracy, and acceptability) and discuss how advances in technology, computing power, and ubiquity of personal devices offer solutions to overcoming these.
Infection Control Behavior at Home During the COVID-19 Pandemic: Observational Study of a Web-Based Behavioral Intervention (Germ Defence)
Authors: Ainsworth Ben , Miller Sascha , Denison-Day James , Stuart Beth , Groot Julia , Rice Cathy , Bostock Jennifer , Hu Xiao-Yang , Morton Katherine , Towler Lauren , Moore Michael , Willcox Merlin , Chadborn Tim , Gold Natalie , Amlôt Richard , Little Paul , Yardley Lucy
Published: January 2021

Background

To control the COVID-19 pandemic, people should adopt protective behaviors at home (self-isolation, social distancing, putting shopping and packages aside, wearing face coverings, cleaning and disinfecting, and handwashing). There is currently limited support to help individuals conduct these behaviors.

Objective

This study aims to report current household infection control behaviors in the United Kingdom and examine how they might be improved.

Methods

This was a pragmatic cross-sectional observational study of anonymous participant data from Germ Defence between May 6-24, 2020. Germ Defence is an open-access fully automated website providing behavioral advice for infection control within households. A total of 28,285 users sought advice from four website pathways based on household status (advice to protect themselves generally, to protect others if the user was showing symptoms, to protect themselves if household members were showing symptoms, and to protect a household member who is at high risk). Users reported current infection control behaviors within the home and intentions to change these behaviors.

Results

Current behaviors varied across all infection control measures but were between sometimes (face covering: mean 1.61, SD 1.19; social distancing: mean 2.40, SD 1.22; isolating: mean 2.78, SD 1.29; putting packages and shopping aside: mean 2.75, SD 1.55) and quite often (cleaning and disinfecting: mean 3.17, SD 1.18), except for handwashing (very often: mean 4.00, SD 1.03). Behaviors were similar regardless of the website pathway used. After using Germ Defence, users recorded intentions to improve infection control behavior across all website pathways and for all behaviors (overall average infection control score mean difference 0.30, 95% CI 0.29-0.31).

Conclusions

Self-reported infection control behaviors other than handwashing are lower than is optimal for infection prevention, although handwashing is much higher. Advice using behavior change techniques in Germ Defence led to intentions to improve these behaviors. Promoting Germ Defence within national and local public health and primary care guidance could reduce COVID-19 transmission.
Understanding the Public Discussion About the Centers for Disease Control and Prevention During the COVID-19 Pandemic Using Twitter Data: Text Mining Analysis Study
Authors: Lyu Joanne Chen , Luli Garving K
Published: January 2021

Background

The Centers for Disease Control and Prevention (CDC) is a national public health protection agency in the United States. With the escalating impact of the COVID-19 pandemic on society in the United States and around the world, the CDC has become one of the focal points of public discussion.

Objective

This study aims to identify the topics and their overarching themes emerging from the public COVID-19-related discussion about the CDC on Twitter and to further provide insight into public's concerns, focus of attention, perception of the CDC's current performance, and expectations from the CDC.

Methods

Tweets were downloaded from a large-scale COVID-19 Twitter chatter data set from March 11, 2020, when the World Health Organization declared COVID-19 a pandemic, to August 14, 2020. We used R (The R Foundation) to clean the tweets and retain tweets that contained any of five specific keywords—cdc, CDC, centers for disease control and prevention, CDCgov, and cdcgov—while eliminating all 91 tweets posted by the CDC itself. The final data set included in the analysis consisted of 290,764 unique tweets from 152,314 different users. We used R to perform the latent Dirichlet allocation algorithm for topic modeling.

Results

The Twitter data generated 16 topics that the public linked to the CDC when they talked about COVID-19. Among the topics, the most discussed was COVID-19 death counts, accounting for 12.16% (n=35,347) of the total 290,764 tweets in the analysis, followed by general opinions about the credibility of the CDC and other authorities and the CDC's COVID-19 guidelines, with over 20,000 tweets for each. The 16 topics fell into four overarching themes: knowing the virus and the situation, policy and government actions, response guidelines, and general opinion about credibility.

Conclusions

Social media platforms, such as Twitter, provide valuable databases for public opinion. In a protracted pandemic, such as COVID-19, quickly and efficiently identifying the topics within the public discussion on Twitter would help public health agencies improve the next-round communication with the public.
BUCCAL FILM: A NOVEL APPROACH FOR ORAL MUCOSAL DRUG DELIVERY SYSTEM
Authors: HAJU SHIFA , YADAV SHEELA , BAIG REESHA , SAWANT GAURANG
Published: January 2021

Buccal drug delivery especially refers to the delivery of drugs through the buccal mucosal membrane lining of the oral cavity. For geriatric and pediatric patients who undergo difficulties in swallowing conventional oral solid dosage forms, the buccal film is a better alternative. The buccal film is appropriate for the drugs which experience high first-pass metabolism and is used for enhancing bioavailability with reducing dosing frequency to mouth plasma peak levels, which thus limit side-effects and make it cost-effective. It enhances the efficacy of API in the oral cavity after the contact with less saliva as contrasted to tablets, without chewing and no need for water for administration. This review briefly describes the advantages and limitations of buccal film, an anatomical structure of oral mucosa, highlighting the mechanisms of drug permeation, formulation technologies, methodology in evaluating buccal film, and recent advances of the buccal film as a tool for drug delivery for various treatments.
A CASE STUDY ON POSTERIOR REVERSIBLE ENCEPHALOPATHY SYNDROME WITH ECLAMPSIA
Authors: PORANKI VATHSALYA
Published: January 2021

Posterior reversible neurological disorder syndrome may be a clinical syndrome characterized by varied conditions conferred by the patient need medicine, tomography diagnosing to advocate the treatment. Gestational toxemia of pregnancy toxemia begins throughout the pregnancy because the underlying medical condition of the mother later causes toxemia. These two clinical situations were approached by observatory medical aid depending on the mother’s health and nutrition. Here, this case study is of a 37-year-old who conferred in post-pregnancy cesarean with seizures, high pressure, disturbed mental state, and high blood glucose levels. Pregnancy-related clinical syndromes are hugely dependent on the mother’s well-being. Syndromes during pregnancy not solely influence the mother’s health additionally cause severe hurt to the fetus because leading to rise in premature births, fetal death rate, and inflicting psychological distress to the mother’s mental health.
CORTICOSTEROIDS AND SECONDARY INFECTIONS: AN INSIGHT INTO CORONAVIRUS DISEASE-2019
Authors: NEELA BHARGAVI , JAKKULA SHIRISHA , MUJEEBUDDIN  , PRATAP GAUR RAVINDRA
Published: January 2021

Coronavirus disease 2019 (COVID-19), which is caused by novel coronavirus severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), emerged at Wuhan in China in December 2019 and has rapidly spread throughout the world. The droplets expelled during face-to-face exposure, mainly through talking, coughing, or sneezing, are the most common mode of transmission. So far, children have not been affected frequently without deaths. However, the course of this virus in the future is unknown. The diagnosis is mainly made through reverse transcription-polymerase chain reaction (RT-PCR) and serology testing. Treatment with dexamethasone at an early phase of developed acute respiratory distress syndrome (ARDS) caused by SARS-CoV-2 alters the pulmonary and systemic inflammatory response and decreases mortality. Corticosteroid therapy is associated with a sizable reduction in the duration of mechanical ventilation and hospital mortality. One of the major risk factor associated with corticosteroid therapy is associated with acquiring secondary infections. Pulmonary epithelial damage and inflammatory disease are the predisposing risk factors for pulmonary aspergillosis due to the release of danger molecular patterns during severe COVID-19. Galactomannan and culture testing of bronchoalveolar lavage fluid are the most sensitive diagnostic measures for aspergillosis in intensive care unit (ICU). Finally, the treatment of coronavirus associated pulmonary aspergillosis is complex. The only way one can prevent the spread of infection by following precautions such as frequent hand washing, wearing a mask in public places, social distancing, and by avoiding unnecessary gatherings.
Evaluación entre pares estudiantes con base en casos clínicos y dentro de un ambiente virtual
Authors: Torres Vaca Marisela
Published: January 2021

Introducción: “La medicina se aprende al lado de la cama del paciente y no en el aula”, declaró el médico canadiense William Osler; no obstante que es cierta dicha declaración, la enseñanza médica se ha complementado con las nuevas técnicas didácticas y las herramientas que ofrecen las tecnologías informáticas y de comunicación como el trabajo en computadora, dispositivos móviles, multimedios, aplicaciones, juegos digitales y entornos de simulación; entre las estrategias didácticas está el trabajo entre pares, una práctica cada vez más utilizada en la enseñanza, en la tutoría y en la evaluación.Objetivo: Analizar la práctica de evaluación entre pares con base en casos clínicos en un grupo de alumnos de segundo año en seminario de clínicas médicas, el cual se realiza en aula virtual.Método: Se realizó una práctica de evaluación entre pares alumnos de segundo año en seminario de clínica médica, llevado a cabo en aula virtual. Se utilizaron 3 casos clínicos para seleccionar de ellos los síntomas, los signos y los factores de riesgo. Posteriormente se realizó la evaluación de manera intragrupo, entre-equipos y entre parejas (una modalidad por caso clínico). El profesor tuvo una función expectante-activa: atento a la dinámica y de intervención para orientar la actividad y retroalimentar el conocimiento.Resultados: Se detectó un crecimiento paulatino en el conocimiento y confianza de los pares alumnos evaluadores. Con este ejercicio el docente detectó imprecisiones de conocimiento tanto en los trabajos grupales como en el de los evaluadores, lo que hubiera pasado desapercibido con otras formas tradicionales de evaluación.Conclusiones: En este tipo de dinámica los alumnos están alerta, se estimula el autoestudio y la confianza, especialmente a los alumnos con el papel de evaluadores. El docente también se retroalimenta sobre su papel y el aprendizaje de los alumnos.
Nilai Strategis Good Citizen Sebagai Upaya Peningkatan Kualitas Pembangunan Pemuda Di Kalimantan Barat
Authors: SD Hardi Alunaza , Mentari Mentari
Published: January 2021

Tulisan ini bertujuan untuk mendeskripsikan nilai-nilai strategis good citizen dalam peningkatan kualitas pembangunan pemuda di Kalimantan Barat. Penelitian ini dilaksanakan dengan menggunakan pendekatan kualitatif deskriptif. Sumber datanya adalah studi kepustakaan dan dianalisis menggunakan model analisis Miles Huberman. Temuan penelitian  menunjukkan bahwa nilai strategis good citizen yang bisa dijadikan acuan dalam upaya peningkatan pembangunan pemuda di Kalimantan Barat adalah (1) good intelligence yang tercermin dari open minded, integritas diri, dan berhati seorang hamba; (2) good responsibility sebagai esensi dasar peningkatan kualitas pembangunan pemuda dan (3) good manner sebagai penopang perbaikan kualitas hidup pemuda. Berdasarkan temuan tersebut disarankan: (1) peningkatan kualitas pembangunan di Kalimantan Barat harus memperhatikan aspek pendidikan yang berdampak positif terhadap kualitas diri pemuda; (2) Selain aspek pendidikan, pemuda juga harus dibekali dasar-dasar kepemimpinan untuk membentuk individu yang bertanggung jawab; (3) Serta memperhatikan aspek yang sangat krusial dari good citizen yakni memiliki etika yang baik sebagai tujuan utama yang sesuai dengan nilai-nilai Pancasila.
Pengaruh Penerapan Model Pembelajaran Snowball Throwing Terhadap Hasil Belajar Tematik Sekolah Dasar
Authors: Ananda Novia Tri , Kuncahyono Kuncahyono , Sudjalil Sudjalil
Published: January 2021

Penelitian ini bertujuan untuk mengetahui pengaruh penerapan model pembelajaran Snowball Throwing terhadap hasil belajar tema 8. Desain penelitian ini Quasy Experimental Design dengan bentuk penelitian Nonequivalent Control Grup Design, sampel penelitian kelas VA dan VB dengan teknik purposive sampling. Data penelitian ini diperoleh dari rata-rata nilai pretes dan posttes kemudian dianalisis menggunkan statistik parametrik dengan bantuan software SPSS 21.0 For Windows. Uji hipotesis menggunakan independen sampel t tes diperoleh t hitung 3,940 > t tabel 1,464 dan nilai sig (2-tailed) 0,000 < 0,05 artinya ditolak/ diterima maka dapat disimpulkan ada pengaruh yang signifikan penerapan model pembelajaran Snowball Throwing terhadap hasil belajar tema 8 pada siswa kelas V di MI Butanul Ulum Kota Batu
Students' learning motivation and cognitive competencies in the PP and PBL models
Authors: Hidayati Nurul , Tanah Boleng Didimus , Candra Krishna Purnawan
Published: January 2021

The learning model is one of the critical factors in boosting student to have good learning motivation (LM) and cognitive competencies (CC). In two academic years (2016-2017), only 19.6% of Senior High School (SHS) students in Samarinda passed minimal competence in Biology subject. This research was conducted to find out a better learning model in Biology subject to replace the conventional learning (CL) model. A quasi-experiment using three learning models, i.e. Problem Posing (PP), Problem-based Learning (PBL), and CL, were conducted in all three 11th grade student classes at Public Islamic SHS (PISHS) I Samarinda in the period of odd semester of 2018/2019 academic year. The LM and CC data were collected by questionnaires, each has 40 and 9 problems, respectively.  The LM and CC data were analyzed by ANOVA and ANCOVA continued by comparison test using Bonferroni test (p< 0.05), respectively. The results showed that the CL model could increase the CC, but not improve LM. However, PP and PBL model were significantly more effective (p< 0.05) in increasing both the CC and LM. The PP is superior in improving the LM, while the PBL is superior in gaining the cognitive competence.
Development of Innovative Student Worksheets Based on Project-Based Learning: Improve the Learning Outcomes
Authors: Nazaruddin Ilham , Rahmawati Puji
Published: January 2021

This study aims to: (1) develop project-based student worksheet media on the concept of respiratory organs in humans; (2) reveal the feasibility of developing student worksheet media according to media experts, material experts and students; and (3) improving student natural science learning outcomes through innovative student-based worksheet media based on project-based learning. This research was employed a development research design that refers to the ADDIE model. The research subject was elementary school fifth-grade students. Data collection techniques were tests and non-tests. The data instruments were expert validation questionnaires, student response questionnaires, and multiple-choice questions. The feasibility of instructional media was developed and analyzed using the conversion of five quantitative categories. The results of this development were project-based learning student worksheet media. Based on validation, response, and questions, the project-based student worksheet media i is feasible according to media experts, material experts, and students.
A Comprehensive Study on Knowledge, Attitude and Preventive measures regarding Dengue Fever in Bangladesh: Quantitative Interview among University Students.
Authors: Farzana S.M. , Sahid Farzana Binte , Bhattacherjee Devaroti , Zulfiquar Tasniya Nahiyan , Haque Sanjida , Jahan Lubna , Baral Prodip Kumar , Chowdhury Imtiaj Hossain
Published: January 2021

Background: Dengue fever (DF) is the most rapidly spreading mosquito-borne viral disease in the world. In this decade it has expanded to new countries and from urban to rural areas. Limited awareness and nonsystematized health education programmes have contributed adversely to the increase in dengue incidence due to limited attention which has positively contributed to the increase in vector receptivity. The current study was conducted to ascertain the knowledge, attitudes and Preventive measures regarding Dengue fever among the students of various universities in Bangladesh.
Study design: A cross-sectional survey was carried out to assess the Knowledge, Awareness and Preventive measures (KAP) among the students of various universities in Bangladesh.
Methodology: Between August 2020 & November 2020, an epidemiological survey was conducted among 199 students of various universities throughout Bangladesh. We collected information on the socio-demographic characteristics of the respondents and their knowledge, attitude and Preventive measures regarding DF using a structured questionnaire. Majority of the questions were dichotomous (Yes/No type) and some questions were asked using five point Likert scale.  We then statistically compared their knowledge, attitude and Preventive measures in regard to socio-demographic characteristics of the respondents to identify possible causes of observed differences using SPSS version 23.
Results: Total number of students from Diploma, Undergraduate (Honor's), Postgraduate (Master's) were 199 who had given voluntary consent and participated in this study willingly.  The sample comprised more males (56%) than females (44%), and almost 50% of respondents were from allied health science (Pharmacy, Microbiology, Public health, Botany, Zoology, Biotechnology, Biochemistry etc) background. Respondents had relatively good knowledge about aspects of Dengue fever. Out of 199 individuals interviewed, 97% had heard of DF. They had good knowledge score regarding dengue symptoms but comparatively moderate knowledge score regarding dengue transmission and management. The knowledge, attitude and Preventive measures level of study respondents was found statistically significant in relation to the academic attainment of the respondents.
Conclusion: We recommend implementing mass educational programmes throughout the country in order to raise the awareness and to translate knowledge into sound practice to control dengue disease epidemics in Bangladesh.
KUALITAS MANUSIA DALAM PANDANGAN AL-QURâ€™AN
Authors: Muhammad Muhammad Thaib
Published: January 2021

Al-Quran is a holy book revealed to humans the prophet Muhammad through the Prophet in which there is a self-contained information about the nature and purpose of creation of the universe, and include information on the quality of man in the sight of Allah. To capture the moral messages needed wholeness of understanding, because the Qur'an It is a unity among the topics of discussion have a correlation to the topic of discussion as well. Among the important topics that revealed the Qur'an is the human quality. Human quality in view of the Koran which the author reveals here is the quality of man as a creature theoformis having a great in him, which is awarded sense to distinguish between good and bad, that led him to the highest quality as a human devoted to his Maker. In the case of the creation of human beings is not the act of God in vain. But the goal is to be a human being as a khalifa on earth. The role of the caliphate is not limited to the leaders of the community, but contains a meaning to every human being, how he set himself, the family, society and the people. Human role as a leader will be held accountable in accordance with its potential. The use of the potential that should be in accordance with the method and manner inform Allah through the Koran and sunnah of prophet.
HAK ASASI MANUSIA MENURUT AL-QURâ€™AN DAN HADIS NABI SAW
Authors: Zaini Muhammad
Published: January 2021

Human Rights at this time has become the center of international attention and become a hot issue and a lot of discussion. Although in Islam human rights not specifically have a charter, but al-Qur'an and Sunnah to focus on human rights. Prophet Muhammad from the beginning has been to implement the principle of religious freedom in the form of the principle of equality and respect for human beings in the medina very heterogeneous society as stipulated in the charter of the medina.
SPIRITUALISME DAN PERUBAHAN SOSIAL DALAM AL-QURâ€™AN
Authors: Miskahuddin Miskahuddin
Published: January 2021

Basically, humans are spiritual beings because it is always driven by the need to ask a fundamental question. Among the fundamental question: why was I born? What is the meaning of my life? What is the purpose of my life? The answer of these questions all are spiritual. In addition, spiritualism needed by humans as he is able to give strength to man when experiencing a disaster or facing an uncertain future. By spiritualism man can penetrate the pain, suffering, tragedy, and predictions about the future is not hopeless

ABSTRAK

Pada dasarnya manusia adalah makhluk spiritual karena selalu terdorong oleh kebutuhan untuk mengajukan pertanyaan mendasar. Pertanyaan mendasar tersebut di antaranya: mengapa saya dilahirkan? Apakah makna hidup saya? Apa tujuan hidup saya? Jawaban dari pertanyaan-pertanyaan ini semuanya bersifat spritual. Di samping itu, spiritualisme dibutuhkan oleh manusia karena ia mampu memberi kekuatan bagi manusia ketika mengalami bencana atau menghadapi masa depan yang tidak menentu. Dengan spiritualisme manusia dapat menembus rasa sakit, sengsara, musibah, dan ramalan-ramalan tentang masa depan tidak berpengharapan.
KONTRIBUSI AL-QUR'AN TERHADAP ETIKA DAN AGAMA
Authors: Ibrahim Soufyan
Published: January 2021

Al-Qurâ€™an adalah â€œbacaan sempurna,â€ ia bukan dipelajari bukan terbatas pada susunan redaksi serta pemilihan kosa katanya, tetapi juga kandungan yang tersurat, bahkan tersirat kepada kesan-kesan yang ditimbulkanya ketika seseorang menginterpretasikan makna yang terkandung di dalamnya. Menurut M. Quraish Shihab, Al-Qurâ€™an sebagai â€œbacaan sempurnaâ€ itu meliputi sejumlah 77.439 kata dengan 323.015 huruf yang seimbang dengan padanannya, baik dengan lawan kata dan dampak yang ditimbulkannya. Melihat anatomi tersebut tentu saja Al-Qurâ€™an sebagai kitab suci dalam agama Islam membicarakan sekaligus meng-imformasikan banyak hal yang akan memberi perubahan kepada keutuhan manusia. Atas dasar ini, pengkajian mendalam dan terstruktur terhadap Al-Qurâ€™an diperlukan untuk mengungkapkan misteri yang terkandung di dalamnya. Lebih lebih ketika hendak mengulas topic-topik sosial yang berkaitan dengan konsepsi kehidupan dan etika keagamaan yang diperlihatkan dalam perilaku manusia.