Pub Date : 2022-07-07DOI: 10.17807/orbital.v14i2.15871
Alexandre Varão Moura, J. S. D. Da Silva, P. Gubert
Ion chromatography (IC) is one of the most used analytical methods for the determination of inorganic cations and anions, as well as organic ions. It is considered a method of separation with simple steps, low cost and with good efficiency in chromatographic separation. In addition, it has good validation metrics such as sensitivity, selectivity, precision, robustness, low detection limit and quantification. IC easily replaces conventional wet chemistry methods, which tend to have more analysis steps. The easy extraction of samples, in most cases, does not require organic solvents, facilitating the disposal of waste. Since its creation, IC has accumulated advantages and good acceptance in the food, pharmaceutical, environmental monitoring industries, in addition to increasing implementation in academic research laboratories.
{"title":"Ion Chromatography: Principles and instrumentation","authors":"Alexandre Varão Moura, J. S. D. Da Silva, P. Gubert","doi":"10.17807/orbital.v14i2.15871","DOIUrl":"https://doi.org/10.17807/orbital.v14i2.15871","url":null,"abstract":"Ion chromatography (IC) is one of the most used analytical methods for the determination of inorganic cations and anions, as well as organic ions. It is considered a method of separation with simple steps, low cost and with good efficiency in chromatographic separation. In addition, it has good validation metrics such as sensitivity, selectivity, precision, robustness, low detection limit and quantification. IC easily replaces conventional wet chemistry methods, which tend to have more analysis steps. The easy extraction of samples, in most cases, does not require organic solvents, facilitating the disposal of waste. Since its creation, IC has accumulated advantages and good acceptance in the food, pharmaceutical, environmental monitoring industries, in addition to increasing implementation in academic research laboratories.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41591376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-06DOI: 10.17807/orbital.v14i2.16204
Morgana Quteifani Quteifan, A. Khuder
The objective of this research was to assess the effects of several irrigation solutions (ISOLs) on two major (P and Ca) and some minor (Fe, Zn, and Sr) elements of multi-root canals of radicular dentin in upper premolar teeth using X-ray fluorescence analysis (XRF). Powder of fifty radicular dentin specimens were prepared and divided into five groups based on treatments with different single and combined ISOLs. These groups were: G1-distilled water (control); G2- sodium hypochlorite (NaOCl, 5.25%); G3- sodium hypochlorite (NaOCl, 5.25%) and ethylendiaminetetraacetic acid (EDTA, 17%); G4- distilled water and a mixture of tetracycline, an acid, and a detergent (MTAD); and G5- sodium hypochlorite (NaOCl, 1.3%) and MTAD. The XRF results confirmed that the ISOL G5 (Ca/P=1.6254) was the most effective one. The ratio-to-ratio correlations revealed the common origins of Fe, Zn, and Sr in root canals of radicular dentin, which was highly interacted with the major elements of P and Ca each. These interactions were insignificantly affected by the used ISOLs. Finally, XRF is highly recommended as a safe, fast, nondestructive, and relatively not expensive technique to analyze the endodontic therapy of teeth.
{"title":"Effects of Different Irrigation Solutions on the Chemical Composition of Multi-Root Canals of Radicular Dentine in Upper Premolar Teeth","authors":"Morgana Quteifani Quteifan, A. Khuder","doi":"10.17807/orbital.v14i2.16204","DOIUrl":"https://doi.org/10.17807/orbital.v14i2.16204","url":null,"abstract":"The objective of this research was to assess the effects of several irrigation solutions (ISOLs) on two major (P and Ca) and some minor (Fe, Zn, and Sr) elements of multi-root canals of radicular dentin in upper premolar teeth using X-ray fluorescence analysis (XRF). Powder of fifty radicular dentin specimens were prepared and divided into five groups based on treatments with different single and combined ISOLs. These groups were: G1-distilled water (control); G2- sodium hypochlorite (NaOCl, 5.25%); G3- sodium hypochlorite (NaOCl, 5.25%) and ethylendiaminetetraacetic acid (EDTA, 17%); G4- distilled water and a mixture of tetracycline, an acid, and a detergent (MTAD); and G5- sodium hypochlorite (NaOCl, 1.3%) and MTAD. The XRF results confirmed that the ISOL G5 (Ca/P=1.6254) was the most effective one. The ratio-to-ratio correlations revealed the common origins of Fe, Zn, and Sr in root canals of radicular dentin, which was highly interacted with the major elements of P and Ca each. These interactions were insignificantly affected by the used ISOLs. Finally, XRF is highly recommended as a safe, fast, nondestructive, and relatively not expensive technique to analyze the endodontic therapy of teeth.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41778007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-06DOI: 10.17807/orbital.v14i2.16206
Jacky Anggara Nenohai, Deni Ainur Rokhim, Nurdedani Agustina, M. Munzil
The purpose of this study was (1) to determine the development of a wordwall game platform on the reaction rate material, (2) to determine the feasibility of a gameification-based wordwall game platform from the results of validator and respondent data. wordwall is an application that can be used as a learning media, learning resource or online-based assessment tool that is attractive to students. The advantage of this application is that it has many templates that teachers can create to develop in the form of games. Wordwall is rarely used in learning media because there has not been socialization and application in the teaching and learning process for teachers. In this study, media development was carried out using wordwall applications on chemicals, namely the reaction rate that will be studied by students. This material contains the concept of reaction rate, factors that affect reaction rate, collision theory and reaction rate equations. The novelty of this study compared to existing research is that this research develops a wordwall medium that focuses on increasing students' interest in learning materials, especially chemistry in the online-based teaching and learning process.The wordwall media validators were 2 lecturers from Nusa Cendana University and the question validators were validated by 2 teachers at SMAN 3 Sidoarjo. The trial subjects were 37 students of high school class XI at SMAN 3 Sidoarjo. The research method used is R&D from the Alessi and Trollip model. Data collection using a google form-based questionnaire filled out online and test results. The data were analyzed by qualitative descriptive and percentage calculation. The results obtained: (1) the value of the validity of the material questions is 90%, (2) the value of media validity is 94%, and (3) the student implementation test score is 81.75%.
{"title":"Development of Gamification-Based Wordwall Game Platform on Reaction Rate Materials","authors":"Jacky Anggara Nenohai, Deni Ainur Rokhim, Nurdedani Agustina, M. Munzil","doi":"10.17807/orbital.v14i2.16206","DOIUrl":"https://doi.org/10.17807/orbital.v14i2.16206","url":null,"abstract":"The purpose of this study was (1) to determine the development of a wordwall game platform on the reaction rate material, (2) to determine the feasibility of a gameification-based wordwall game platform from the results of validator and respondent data. wordwall is an application that can be used as a learning media, learning resource or online-based assessment tool that is attractive to students. The advantage of this application is that it has many templates that teachers can create to develop in the form of games. Wordwall is rarely used in learning media because there has not been socialization and application in the teaching and learning process for teachers. In this study, media development was carried out using wordwall applications on chemicals, namely the reaction rate that will be studied by students. This material contains the concept of reaction rate, factors that affect reaction rate, collision theory and reaction rate equations. The novelty of this study compared to existing research is that this research develops a wordwall medium that focuses on increasing students' interest in learning materials, especially chemistry in the online-based teaching and learning process.The wordwall media validators were 2 lecturers from Nusa Cendana University and the question validators were validated by 2 teachers at SMAN 3 Sidoarjo. The trial subjects were 37 students of high school class XI at SMAN 3 Sidoarjo. The research method used is R&D from the Alessi and Trollip model. Data collection using a google form-based questionnaire filled out online and test results. The data were analyzed by qualitative descriptive and percentage calculation. The results obtained: (1) the value of the validity of the material questions is 90%, (2) the value of media validity is 94%, and (3) the student implementation test score is 81.75%.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43864135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-04DOI: 10.17807/orbital.v14i2.16192
M. Attia, A. Elbadawi
This paper includes the efficacy of synthesis and characterization of a new liquid laser dye material – chalcone of 1-(4-methylsulfonyl phenyl)-3-(4-N,N-dimethyl (amino phenyl)-2-propen-1-one (MSPPP) and its application as a new laser medium. The absorption and fluorescence spectra of MSPPP were investigated under different solvents and concentrations. The study investigated the pump pulse energies of Nd: YAG laser (355 nm) and the amplified spontaneous emission (ASE) performance of MSPPP under various concentrations, and organic solvents. At identical conditions, the amplified spontaneous emission spectra of MSPPP in solution were compared with a conventional laser dye of coumarin 503. The fluorescence quantum yield and the gain of MSPPP were determined. The features are: (I) MSPPP has stellar photochemical stabilization., (II) ASE from the MSPPP was setting in the wavelength range between 515 and 548 nm. The molecular geometry was optimized and their HOMO– LUMO energy values were determined by SCM Software for Chemistry & Materials using DFTB (GGA BLYP) [Density-Functional based Tight-Binding] method.
{"title":"The Efficacy of New Liquid Laser Dye Material – Chalcone: 1-(4-methylsulfonyl phenyl)-3-(4-N,N-dimethyl (amino phenyl)-2-propen-1-one (MSPPP)","authors":"M. Attia, A. Elbadawi","doi":"10.17807/orbital.v14i2.16192","DOIUrl":"https://doi.org/10.17807/orbital.v14i2.16192","url":null,"abstract":"This paper includes the efficacy of synthesis and characterization of a new liquid laser dye material – chalcone of 1-(4-methylsulfonyl phenyl)-3-(4-N,N-dimethyl (amino phenyl)-2-propen-1-one (MSPPP) and its application as a new laser medium. The absorption and fluorescence spectra of MSPPP were investigated under different solvents and concentrations. The study investigated the pump pulse energies of Nd: YAG laser (355 nm) and the amplified spontaneous emission (ASE) performance of MSPPP under various concentrations, and organic solvents. At identical conditions, the amplified spontaneous emission spectra of MSPPP in solution were compared with a conventional laser dye of coumarin 503. The fluorescence quantum yield and the gain of MSPPP were determined. The features are: (I) MSPPP has stellar photochemical stabilization., (II) ASE from the MSPPP was setting in the wavelength range between 515 and 548 nm. The molecular geometry was optimized and their HOMO– LUMO energy values were determined by SCM Software for Chemistry & Materials using DFTB (GGA BLYP) [Density-Functional based Tight-Binding] method.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42770758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-04DOI: 10.17807/orbital.v14i2.15578
C. Cardoso, Thiago Luis Aguayo de Castro, André Luís Duarte Goneli, M. Verdan
Casearia sylvestris var. lingua (Cambess.) Eichler is widely used in traditional medicine to treat diseases. Simultaneously, the growing search for phytocosmetics has culminated in the exploration of plant extracts. In this context, the aim of this study was to obtain the chemical composition and antioxidant and photoprotective potential of the infusion of C. sylvestris var. lingua leaves. The techniques of UV/Vis spectroscopy, gas chromatography with mass spectrometry detector (GC-MS) and liquid chromatography with diode array detector (LC-DAD) were used to get the results. The total phenolic content in the infusion of leaves from C. sylvestris var. lingua was 101.57 mg GAE g-1, flavonoids 50.37 mg RE g-1 and tannins 1.12 mg TAE g-1. Quercetin, ferulic acid, gallic acid, ellagic acid, caffeic acid, β-sitosterol, lupeol, lupeol acetate, stigmasterol and campesterol were identified and quantified in the samples. The infusion of C. sylvestris var. lingua leaves has potential for application in phytocosmetics and sunscreens, with a sun protection factor of 8.65 ± 0.45, a UVA/UVB ratio of 1.16 and a critical wavelength of 373.
{"title":"Chemical composition and photoprotective potential of aqueous extract from Casearia sylvestris var. lingua (Cambess.) Eichler leaves","authors":"C. Cardoso, Thiago Luis Aguayo de Castro, André Luís Duarte Goneli, M. Verdan","doi":"10.17807/orbital.v14i2.15578","DOIUrl":"https://doi.org/10.17807/orbital.v14i2.15578","url":null,"abstract":"Casearia sylvestris var. lingua (Cambess.) Eichler is widely used in traditional medicine to treat diseases. Simultaneously, the growing search for phytocosmetics has culminated in the exploration of plant extracts. In this context, the aim of this study was to obtain the chemical composition and antioxidant and photoprotective potential of the infusion of C. sylvestris var. lingua leaves. The techniques of UV/Vis spectroscopy, gas chromatography with mass spectrometry detector (GC-MS) and liquid chromatography with diode array detector (LC-DAD) were used to get the results. The total phenolic content in the infusion of leaves from C. sylvestris var. lingua was 101.57 mg GAE g-1, flavonoids 50.37 mg RE g-1 and tannins 1.12 mg TAE g-1. Quercetin, ferulic acid, gallic acid, ellagic acid, caffeic acid, β-sitosterol, lupeol, lupeol acetate, stigmasterol and campesterol were identified and quantified in the samples. The infusion of C. sylvestris var. lingua leaves has potential for application in phytocosmetics and sunscreens, with a sun protection factor of 8.65 ± 0.45, a UVA/UVB ratio of 1.16 and a critical wavelength of 373.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41739368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-03DOI: 10.17807/orbital.v14i2.15596
Wesley Romário Da Silva, J. M. Rosolen, P. Donate
We hydrogenated biomass-derived 5-hydroxymethylfurfural (HMF) in aqueous medium in a reaction catalyzed by palladium nanoparticles (Pd) on carbonaceous materials with different morphology and hydrophobic degree. The Pd catalysts were prepared by dipping the carbonaceous material into a Pd0 micro-emulsion. The catalyst support affected catalytic HMF hydrogenation. By using micrometric active carbon (AC) combined with cup-stacked carbon nanotubes (CSCNTs) and Pd, we obtained a micro/nanostructured material designated Pd/CSCNT-AC, which performed better than the other carbonaceous materials containing similar Pd loading. Pd/CSCNT-AC catalyzed HMF hydrogenation at the C=O double bond more selectively, giving between 85% and 99% selectivity toward 2,5-bis(hydroxymethyl)furan (BHMF). We also investigated how temperature, hydrogen pressure, and reaction time affected HMF hydrogenation.
{"title":"Hydrogenation of Biomass-derived 5-hydroxymethylfurfural (HMF) over Pd Catalysts in Aqueous Medium","authors":"Wesley Romário Da Silva, J. M. Rosolen, P. Donate","doi":"10.17807/orbital.v14i2.15596","DOIUrl":"https://doi.org/10.17807/orbital.v14i2.15596","url":null,"abstract":"We hydrogenated biomass-derived 5-hydroxymethylfurfural (HMF) in aqueous medium in a reaction catalyzed by palladium nanoparticles (Pd) on carbonaceous materials with different morphology and hydrophobic degree. The Pd catalysts were prepared by dipping the carbonaceous material into a Pd0 micro-emulsion. The catalyst support affected catalytic HMF hydrogenation. By using micrometric active carbon (AC) combined with cup-stacked carbon nanotubes (CSCNTs) and Pd, we obtained a micro/nanostructured material designated Pd/CSCNT-AC, which performed better than the other carbonaceous materials containing similar Pd loading. Pd/CSCNT-AC catalyzed HMF hydrogenation at the C=O double bond more selectively, giving between 85% and 99% selectivity toward 2,5-bis(hydroxymethyl)furan (BHMF). We also investigated how temperature, hydrogen pressure, and reaction time affected HMF hydrogenation.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44944297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-07-02DOI: 10.17807/orbital.v14i2.16188
C. E. Domingues, Januário Kordiak, Carlos R. Pedroso, T. Stremel, Rosimara Zittel, Patrícia Los Weinert, Carlos M. de Sousa Vidal, S. X. de Campos
The study of cigarette authenticity in Brazil is important due to increasing consumption of contraband cigarettes. Nicotine concentration is an important parameter reflecting the quality of tobacco used in the production of these cigarettes. Simple methods for this determination, which produce reduced waste, are environmentally and industrially important. The nicotine concentration of smuggled cigarette tobacco was determined by the QuEChERS method, requiring some modifications, such as decreasing the volume of the extractor solvent, changes in pH, and removal of the sample hydration step. Quantification was performed by gas chromatography using a flame ionization detector. The Doehlert matrix design was used to optimize the method. The extraction recoveries ranged from 97.5% to 99.6%, with relative standard deviation (RSD) ≤ 2.5% and limits of detection and quantification of 0.6 mg L-1 and 2.5 mg L-1, respectively. The method was sensitive and accurate for the detection and quantification of nicotine. The nicotine concentration in contraband cigarettes was found to be lower than that observed in legal cigarettes. The method was successfully applied to real samples of smuggled and legal cigarettes, providing a robust method for routine analysis and proving the need for more studies on quality control of smuggled cigarettes in Brazil.
{"title":"Determination of Nicotine in Cigarette Tobacco Smuggled to Brazil by Modified QuEChERS Methodology","authors":"C. E. Domingues, Januário Kordiak, Carlos R. Pedroso, T. Stremel, Rosimara Zittel, Patrícia Los Weinert, Carlos M. de Sousa Vidal, S. X. de Campos","doi":"10.17807/orbital.v14i2.16188","DOIUrl":"https://doi.org/10.17807/orbital.v14i2.16188","url":null,"abstract":"The study of cigarette authenticity in Brazil is important due to increasing consumption of contraband cigarettes. Nicotine concentration is an important parameter reflecting the quality of tobacco used in the production of these cigarettes. Simple methods for this determination, which produce reduced waste, are environmentally and industrially important. The nicotine concentration of smuggled cigarette tobacco was determined by the QuEChERS method, requiring some modifications, such as decreasing the volume of the extractor solvent, changes in pH, and removal of the sample hydration step. Quantification was performed by gas chromatography using a flame ionization detector. The Doehlert matrix design was used to optimize the method. The extraction recoveries ranged from 97.5% to 99.6%, with relative standard deviation (RSD) ≤ 2.5% and limits of detection and quantification of 0.6 mg L-1 and 2.5 mg L-1, respectively. The method was sensitive and accurate for the detection and quantification of nicotine. The nicotine concentration in contraband cigarettes was found to be lower than that observed in legal cigarettes. The method was successfully applied to real samples of smuggled and legal cigarettes, providing a robust method for routine analysis and proving the need for more studies on quality control of smuggled cigarettes in Brazil.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49362354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-30DOI: 10.17807/orbital.v14i1.1698
F. Uliana, E. S. Silva Filho, A. S. Gonçalves, Vadilson Malaquias Dos Santos, Mateus Uliana
{"title":"FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass","authors":"F. Uliana, E. S. Silva Filho, A. S. Gonçalves, Vadilson Malaquias Dos Santos, Mateus Uliana","doi":"10.17807/orbital.v14i1.1698","DOIUrl":"https://doi.org/10.17807/orbital.v14i1.1698","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48771578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-30DOI: 10.17807/orbital.v14i1.1689
L. Martins, Vitor Fernandes Moreno, Ilana Sganzerla Rosário, Carlos Frederico de Oliveira Graeff, Luiz Carlos Pinto Silva Filho
{"title":"Bronsted Acid Mediated Facile Greener Multicomponent Synthesis of 2,4-Diaryl-quinoline Derivatives in Water","authors":"L. Martins, Vitor Fernandes Moreno, Ilana Sganzerla Rosário, Carlos Frederico de Oliveira Graeff, Luiz Carlos Pinto Silva Filho","doi":"10.17807/orbital.v14i1.1689","DOIUrl":"https://doi.org/10.17807/orbital.v14i1.1689","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49161117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-30DOI: 10.17807/orbital.v14i1.1642
A. Kumer, Unesco Chakma, M. Matin
Bilastine drugs, structurally piperidine-1-carboxylate and sulfonyloxyethyl carboxylate derivatives, have significantly been employed as the medication of second-generation antihistamine drugs, and are used for the treatment of allergic rhinoconjunctivities and urticarial (hives). The bilastine drugs, composed of benzene carboxylate, propanoate, carboxylate, methyl-sulfonate, propanoic acid, butanoic acid, and pentanoic acid derivatives, were investigated through computational tools against SARS-CoV-2. The COVID-19 virus consists of five proteases where the curial function is performed by main proteases (M-pro) and Spike proteases (S-pro). The M-pro and S-pro were selected for calculation of molecular docking by these bilastine drugs which showed higher binding energy (<-6.5 kcal/mol) for both proteases. The main carboxylic acid group in bilastine drugs is found the primary key for a high binding score to show the large binding affinity with M-pro and S-pro, and is highly responsible for forming the hydrogen bond although the various hydrophobic bonds were produced as a weak interaction. For justification, the stability of molecular docked ligand-protein complexes was investigated with molecular dynamics. It showed that the root mean square deviation (RMSD) and root mean square fluctuation (RMSF) of all these drugs were below the 0.9 angstrom after residue interaction. Moreover, the HOMO-LUMO gap, hardness, and softness provided full details for their chemical reactivity. In this view, the pharmacokinetics and Lipinski rule were calculated, and all of these molecules had satisfied the Lipinski rule. Finally, using the admetSAR online database, absorption, distribution, metabolism, excretion, and toxicity have been calculated which indicated that these bilastine drugs are non-carcinogenic and less harmful for both aquatic and non-aquatic species. [GRAPHICS]
{"title":"Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies","authors":"A. Kumer, Unesco Chakma, M. Matin","doi":"10.17807/orbital.v14i1.1642","DOIUrl":"https://doi.org/10.17807/orbital.v14i1.1642","url":null,"abstract":"Bilastine drugs, structurally piperidine-1-carboxylate and sulfonyloxyethyl carboxylate derivatives, have significantly been employed as the medication of second-generation antihistamine drugs, and are used for the treatment of allergic rhinoconjunctivities and urticarial (hives). The bilastine drugs, composed of benzene carboxylate, propanoate, carboxylate, methyl-sulfonate, propanoic acid, butanoic acid, and pentanoic acid derivatives, were investigated through computational tools against SARS-CoV-2. The COVID-19 virus consists of five proteases where the curial function is performed by main proteases (M-pro) and Spike proteases (S-pro). The M-pro and S-pro were selected for calculation of molecular docking by these bilastine drugs which showed higher binding energy (<-6.5 kcal/mol) for both proteases. The main carboxylic acid group in bilastine drugs is found the primary key for a high binding score to show the large binding affinity with M-pro and S-pro, and is highly responsible for forming the hydrogen bond although the various hydrophobic bonds were produced as a weak interaction. For justification, the stability of molecular docked ligand-protein complexes was investigated with molecular dynamics. It showed that the root mean square deviation (RMSD) and root mean square fluctuation (RMSF) of all these drugs were below the 0.9 angstrom after residue interaction. Moreover, the HOMO-LUMO gap, hardness, and softness provided full details for their chemical reactivity. In this view, the pharmacokinetics and Lipinski rule were calculated, and all of these molecules had satisfied the Lipinski rule. Finally, using the admetSAR online database, absorption, distribution, metabolism, excretion, and toxicity have been calculated which indicated that these bilastine drugs are non-carcinogenic and less harmful for both aquatic and non-aquatic species. [GRAPHICS]","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42461148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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