Pub Date : 2023-02-25DOI: 10.14710/jksa.26.2.57-63
Hepatocellular carcinoma (HCC), or liver cancer, is the fourth largest cancer in Indonesia, with 21,392 new cases and around 20,920 deaths. One of the standard drugs for liver cancer patients is lenvatinib, but lenvatinib has dangerous side effects such as hypertension. Previous studies reported that jackfruit root extract (Artocarpus heterophyllus Lam.) contains prenylated flavonoid compounds known to have anticancer activity. This study aims to find compounds that have the potential to the anticancer liver from jackfruit root by understanding the interaction between prenylated flavonoid derivative compounds against the VEGFR2 receptor (PDB ID: 3WZE) in silico. The methods include toxicity and pharmacokinetic screening, drug scanning, docking, and molecular dynamics simulation. The toxicity, pharmacokinetic, and drug scans of cycloartocarpesin are better than lenvatinib. The docking cycloartocarpesin compound showed ∆G -8.49 kcal/mol and Ki 0.59967 M lower than lenvatinib by forming the same hydrogen bond at residue Glu885. The molecular dynamics simulation of the cycloartocarpesin compound in the MM-GBSA calculation method resulted in a ∆Gtotal of -56.641 kcal/mol. The cycloartocarpesin compound is predicted to be used as a candidate for liver anticancer drugs because it has better stability and affinity than lenvatinib.
{"title":"Potential of Prenylated Flavonoid Derivatives from Jackfruit Roots (Artocarpus heterophyllus Lam.) as Liver Anticancer Candidates: In Silico Study","authors":"","doi":"10.14710/jksa.26.2.57-63","DOIUrl":"https://doi.org/10.14710/jksa.26.2.57-63","url":null,"abstract":"Hepatocellular carcinoma (HCC), or liver cancer, is the fourth largest cancer in Indonesia, with 21,392 new cases and around 20,920 deaths. One of the standard drugs for liver cancer patients is lenvatinib, but lenvatinib has dangerous side effects such as hypertension. Previous studies reported that jackfruit root extract (Artocarpus heterophyllus Lam.) contains prenylated flavonoid compounds known to have anticancer activity. This study aims to find compounds that have the potential to the anticancer liver from jackfruit root by understanding the interaction between prenylated flavonoid derivative compounds against the VEGFR2 receptor (PDB ID: 3WZE) in silico. The methods include toxicity and pharmacokinetic screening, drug scanning, docking, and molecular dynamics simulation. The toxicity, pharmacokinetic, and drug scans of cycloartocarpesin are better than lenvatinib. The docking cycloartocarpesin compound showed ∆G -8.49 kcal/mol and Ki 0.59967 M lower than lenvatinib by forming the same hydrogen bond at residue Glu885. The molecular dynamics simulation of the cycloartocarpesin compound in the MM-GBSA calculation method resulted in a ∆Gtotal of -56.641 kcal/mol. The cycloartocarpesin compound is predicted to be used as a candidate for liver anticancer drugs because it has better stability and affinity than lenvatinib.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49174012","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 : 2023-02-20DOI: 10.14710/jksa.26.2.64-69
Anwar Jaman, Muhammad Ulin Nuha Aba, O. A. Widyayanti
White Mineral Trioxide Aggregate (WMTA) was produced using silica as the initial material extracted from rice husk ash and calcium carbonate limestone. This research was initiated by calcinating rice husk ash at 700°C for 3 hours. Silica extraction was performed using 2 M NaOH and added HCl. The extract precipitate was washed using deionized water. Calcium carbonate was made from limestone using 1 M HNO3 and NH3 and continued with carbonation. WMTA was produced by mixing SiO2, CaCO3, and Al2O3. The mixture was homogenized with deionized water and heated, then pellets calcined made at a temperature of 1000°C, and calcination products were added Bi2O3. Synthesized WMTA characterized using TGA/DSC, FTIR, and XRD showed the presence of Ca3SiO5, Ca2SiO4, and Ca3Al2O6 phases, which were like ProRoot’s WMTA.
{"title":"Synthesis of White Mineral Trioxide Aggregate (WMTA) Using Silica from Rice Husk and Calcium Carbonate from Limestone","authors":"Anwar Jaman, Muhammad Ulin Nuha Aba, O. A. Widyayanti","doi":"10.14710/jksa.26.2.64-69","DOIUrl":"https://doi.org/10.14710/jksa.26.2.64-69","url":null,"abstract":"White Mineral Trioxide Aggregate (WMTA) was produced using silica as the initial material extracted from rice husk ash and calcium carbonate limestone. This research was initiated by calcinating rice husk ash at 700°C for 3 hours. Silica extraction was performed using 2 M NaOH and added HCl. The extract precipitate was washed using deionized water. Calcium carbonate was made from limestone using 1 M HNO3 and NH3 and continued with carbonation. WMTA was produced by mixing SiO2, CaCO3, and Al2O3. The mixture was homogenized with deionized water and heated, then pellets calcined made at a temperature of 1000°C, and calcination products were added Bi2O3. Synthesized WMTA characterized using TGA/DSC, FTIR, and XRD showed the presence of Ca3SiO5, Ca2SiO4, and Ca3Al2O6 phases, which were like ProRoot’s WMTA.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46722583","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 : 2023-02-15DOI: 10.14710/jksa.26.2.50-56
Andi Nafis An Naafi, R. Tjahjanto, Y. P. Prananto
This study discusses the activation of natural zeolite from Blitar City – East Java using NaOH solution (0.5 M and 1.0 M). Characteristics of unactivated and activated zeolites were also investigated, as well as the effect of the activator (NaOH solution) on functional groups, element composition, pore size, specific surface area, and total pore volume. FTIR spectroscopy, XRF, and gas physisorption were conducted to support the study. Experimental data showed that: (1) the major functional groups were observed at 1250-780 cm-1 in the infrared spectra, in which the unactivated and the activated zeolite were not significantly different; (2) the elemental composition of zeolite (Si and Al) tended to decrease after the activation process; (3) the pore size of the activated zeolite increased while the surface area and total pore volume decreased. Based on this study, activated zeolite (AZB-1.0) showed the optimum result: the pore size increased by 4.12847 nm, and the total pore volume did not decrease significantly by 0.04987 cc/g.
{"title":"Effect of NaOH Concentration Toward the Characteristics of Activated Natural Zeolite from Blitar – East Java","authors":"Andi Nafis An Naafi, R. Tjahjanto, Y. P. Prananto","doi":"10.14710/jksa.26.2.50-56","DOIUrl":"https://doi.org/10.14710/jksa.26.2.50-56","url":null,"abstract":"This study discusses the activation of natural zeolite from Blitar City – East Java using NaOH solution (0.5 M and 1.0 M). Characteristics of unactivated and activated zeolites were also investigated, as well as the effect of the activator (NaOH solution) on functional groups, element composition, pore size, specific surface area, and total pore volume. FTIR spectroscopy, XRF, and gas physisorption were conducted to support the study. Experimental data showed that: (1) the major functional groups were observed at 1250-780 cm-1 in the infrared spectra, in which the unactivated and the activated zeolite were not significantly different; (2) the elemental composition of zeolite (Si and Al) tended to decrease after the activation process; (3) the pore size of the activated zeolite increased while the surface area and total pore volume decreased. Based on this study, activated zeolite (AZB-1.0) showed the optimum result: the pore size increased by 4.12847 nm, and the total pore volume did not decrease significantly by 0.04987 cc/g.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43204867","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 : 2023-01-20DOI: 10.14710/jksa.26.2.39-49
R. A. Lusiana, R. Nuryanto, N. Prasetya, Resa Putri Sherina, D. Dayanti
A chitosan-polyvinyl pyrrolidone K-30 (Cs-PVP.K30) membrane was prepared as a heterogeneous catalyst supporting membrane in the transesterification process in the production of biodiesel from palm oil and methanol through the blend reaction between chitosan (Cs) and polyvinyl pyrrolidone K-30 polymer (PVP K-30). Several membranes were characterized by their physicochemical and catalytic properties. Based on physicochemical data, it was found that including the carbonyl group from PVP K-30 into the chitosan framework correlated with an increase in porosity, hydrophilicity, water absorption, and the degree of swelling of the membrane. The results of the analysis using Fourier Transmittance Infra-red (FTIR) showed the spectra of carbonyl (-C=O) and hydroxyl (-OH) groups at wavenumbers 1648 cm-1 and 3363 cm-1, which shows that the reaction of chitosan alloy with PVP K-30 has been successfully carried out. The catalytic site of the Cs-PVP K30-NaOH membrane in the biodiesel production process was studied under several conversion conditions. It was found that the conversion of biodiesel reached 93.90% with a reaction time of 90 minutes, a temperature of 65°C, and an oil/methanol mole ratio of 1:7.
{"title":"Eco-Friendly Chitosan-Based Biodiesel Heterogeneous Catalyst Support Membrane","authors":"R. A. Lusiana, R. Nuryanto, N. Prasetya, Resa Putri Sherina, D. Dayanti","doi":"10.14710/jksa.26.2.39-49","DOIUrl":"https://doi.org/10.14710/jksa.26.2.39-49","url":null,"abstract":"A chitosan-polyvinyl pyrrolidone K-30 (Cs-PVP.K30) membrane was prepared as a heterogeneous catalyst supporting membrane in the transesterification process in the production of biodiesel from palm oil and methanol through the blend reaction between chitosan (Cs) and polyvinyl pyrrolidone K-30 polymer (PVP K-30). Several membranes were characterized by their physicochemical and catalytic properties. Based on physicochemical data, it was found that including the carbonyl group from PVP K-30 into the chitosan framework correlated with an increase in porosity, hydrophilicity, water absorption, and the degree of swelling of the membrane. The results of the analysis using Fourier Transmittance Infra-red (FTIR) showed the spectra of carbonyl (-C=O) and hydroxyl (-OH) groups at wavenumbers 1648 cm-1 and 3363 cm-1, which shows that the reaction of chitosan alloy with PVP K-30 has been successfully carried out. The catalytic site of the Cs-PVP K30-NaOH membrane in the biodiesel production process was studied under several conversion conditions. It was found that the conversion of biodiesel reached 93.90% with a reaction time of 90 minutes, a temperature of 65°C, and an oil/methanol mole ratio of 1:7.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45531489","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 : 2023-01-20DOI: 10.14710/jksa.26.1.34-38
Amelia Marzanti, R. Aprianti, S. Mariya, R. Noviana, E. Rohaeti, I. Suparto
The prevalence of diabetes mellitus and cancer is increasing; thus, research into efficient treatments utilizing active compounds derived from medicinal plants has focused on these diseases. Through the agro maritime 4.0 approach, medicinal plants are explored in the archipelago of Indonesia, particularly on Tinjil Island, Banten Province. The medicinal plants identified on the island include Morinda citrifolia, Terminalia catappa, and Gnetum gnemon. Therefore, this study aimed to evaluate the in vitro of aqueous extracts of leaves of those three plant species. All aqueous extracts were analyzed for total phenolic content and further tested for antioxidant activity using the DPPH method (2,2-diphenyl-1-picrylhydrazyl), MTT cytotoxic activity (3-[4,5-dimethylthiazole-2-yl]-2- 5-diphenyl-tetrazolium-bromide) in MCF-7- (ATCC HTB 22) and Burkitt’s Lymphoma Raji (ATCC CCL 86) cells, and insulinotropic activity in pancreatic BRIN BD11 cells. The results showed that the total phenolic content of T. catappa was significantly higher (9.21 ± 2.49 mg GAE/g extract sample) compared to M. citrifolia (3.00 ± 0.35 mg GAE/g) and G. gnemon (7.47 ± 0.33 mg GAE/g). Compared to the other two extracts, T. catappa extract has the best DPPH antioxidant activity of IC50 7.44 ± 0.77 µg/mL (p<0.05). MTT cytotoxic activity in all samples did not inhibit the proliferation of Raji cells but did the proliferation of MCF-7 cells. The IC50 for the best cytotoxic activity was shown in M. citrifolia (8.06 µg/mL). T. catappa triggered insulin secretion at 62.5 µg/mL with the highest insulin concentration (54.55 mg/mL). The aqueous extract of T. catappa leaves shows potential as an antioxidant and insulinotropic agent, while M. citrifolia leaves have a cytotoxic effect with anticancer potential.
{"title":"Antioxidant, Cytotoxic, and Insulinotropic Activities of Several Leaves Extracts of Medicinal Plants","authors":"Amelia Marzanti, R. Aprianti, S. Mariya, R. Noviana, E. Rohaeti, I. Suparto","doi":"10.14710/jksa.26.1.34-38","DOIUrl":"https://doi.org/10.14710/jksa.26.1.34-38","url":null,"abstract":"The prevalence of diabetes mellitus and cancer is increasing; thus, research into efficient treatments utilizing active compounds derived from medicinal plants has focused on these diseases. Through the agro maritime 4.0 approach, medicinal plants are explored in the archipelago of Indonesia, particularly on Tinjil Island, Banten Province. The medicinal plants identified on the island include Morinda citrifolia, Terminalia catappa, and Gnetum gnemon. Therefore, this study aimed to evaluate the in vitro of aqueous extracts of leaves of those three plant species. All aqueous extracts were analyzed for total phenolic content and further tested for antioxidant activity using the DPPH method (2,2-diphenyl-1-picrylhydrazyl), MTT cytotoxic activity (3-[4,5-dimethylthiazole-2-yl]-2- 5-diphenyl-tetrazolium-bromide) in MCF-7- (ATCC HTB 22) and Burkitt’s Lymphoma Raji (ATCC CCL 86) cells, and insulinotropic activity in pancreatic BRIN BD11 cells. The results showed that the total phenolic content of T. catappa was significantly higher (9.21 ± 2.49 mg GAE/g extract sample) compared to M. citrifolia (3.00 ± 0.35 mg GAE/g) and G. gnemon (7.47 ± 0.33 mg GAE/g). Compared to the other two extracts, T. catappa extract has the best DPPH antioxidant activity of IC50 7.44 ± 0.77 µg/mL (p<0.05). MTT cytotoxic activity in all samples did not inhibit the proliferation of Raji cells but did the proliferation of MCF-7 cells. The IC50 for the best cytotoxic activity was shown in M. citrifolia (8.06 µg/mL). T. catappa triggered insulin secretion at 62.5 µg/mL with the highest insulin concentration (54.55 mg/mL). The aqueous extract of T. catappa leaves shows potential as an antioxidant and insulinotropic agent, while M. citrifolia leaves have a cytotoxic effect with anticancer potential.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46538984","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 : 2023-01-20DOI: 10.14710/jksa.26.1.19-27
Mandrea Nora, Adyatma Bhagaskara, Virna Agustisari, Alice Lim, Hardian Ridho Alfalah, D. Siswanta
The combination of polystyrene and chitosan can form polyelectrolyte (PE) membranes. Polystyrene sulfonate-chitosan (PSS-chitosan) adsorbent membrane can adsorb dodecyl benzene sulfonate (DBS) in laundry wastewater. This study aimed to synthesize, identify characteristics, and formulate adsorption effectiveness by PSS-chitosan membranes. The research methods included converting polystyrene into PSS, isolating chitosan, optimizing geometry, making PSS-chitosan membranes, studying adsorption, and applying membranes to laundry wastewater. The resulting membrane was characterized using FTIR and SEM. The results of the infrared spectra showed vibrations of –OH and –NH2 groups at 3418 cm–1, while the SEM image showed a homogeneous membrane surface. The quality of chitosan isolation from shrimp shells was indicated by the degree of deacetylation of 61.3%. The results of the geometry optimization showed the change in the structure’s total energy after adsorption. The PSS-chitosan membrane is resistant to acids but decomposes under alkaline conditions. Optimum adsorption of PSS-chitosan membrane on DBS occurred at pH 8 for 100 minutes. The adsorption kinetics of the PSS-chitosan membrane follows the first pseudo-order equation. PSS-chitosan membrane adsorption isotherm follows the Langmuir isotherm model with an adsorption capacity and efficiency of 3.97 mg.g–1 and 76.6%, respectively, at 0.6 ppm. At the application stage, the PSS-chitosan membrane could adsorb DBS in laundry wastewater by (62.4 ± 7.2) %.
{"title":"Fabrication of Polystyrene Sulfonate-Chitosan (PSS-Chitosan) Membrane as Dodecyl Benzene Sulfonate (DBS) Adsorbent in Laundry Wastewater","authors":"Mandrea Nora, Adyatma Bhagaskara, Virna Agustisari, Alice Lim, Hardian Ridho Alfalah, D. Siswanta","doi":"10.14710/jksa.26.1.19-27","DOIUrl":"https://doi.org/10.14710/jksa.26.1.19-27","url":null,"abstract":"The combination of polystyrene and chitosan can form polyelectrolyte (PE) membranes. Polystyrene sulfonate-chitosan (PSS-chitosan) adsorbent membrane can adsorb dodecyl benzene sulfonate (DBS) in laundry wastewater. This study aimed to synthesize, identify characteristics, and formulate adsorption effectiveness by PSS-chitosan membranes. The research methods included converting polystyrene into PSS, isolating chitosan, optimizing geometry, making PSS-chitosan membranes, studying adsorption, and applying membranes to laundry wastewater. The resulting membrane was characterized using FTIR and SEM. The results of the infrared spectra showed vibrations of –OH and –NH2 groups at 3418 cm–1, while the SEM image showed a homogeneous membrane surface. The quality of chitosan isolation from shrimp shells was indicated by the degree of deacetylation of 61.3%. The results of the geometry optimization showed the change in the structure’s total energy after adsorption. The PSS-chitosan membrane is resistant to acids but decomposes under alkaline conditions. Optimum adsorption of PSS-chitosan membrane on DBS occurred at pH 8 for 100 minutes. The adsorption kinetics of the PSS-chitosan membrane follows the first pseudo-order equation. PSS-chitosan membrane adsorption isotherm follows the Langmuir isotherm model with an adsorption capacity and efficiency of 3.97 mg.g–1 and 76.6%, respectively, at 0.6 ppm. At the application stage, the PSS-chitosan membrane could adsorb DBS in laundry wastewater by (62.4 ± 7.2) %.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48105110","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 : 2022-12-26DOI: 10.14710/jksa.25.10.368-381
Aulia Beta Safira, A. Purbasari
Starch-based films are considered more competitive than petroleum because they are renewable, environmentally friendly, and easily degraded. The film in this study was fabricated from white glutinous flour, glycerol, chitosan, and ZnO through a starch gelatinization process. Chitosan content ranges from 2-4% (w/v), ZnO 4-8% of the dry weight of solid, and glycerol 15-45% of the dry weight of solids with a mass of white glutinous flour as much as 3 g was determined. Optimization and determination of running variables based on Central Composite Design. Response variables such as tensile strength, elongation, and water absorption were observed as important parameters in applying film as packaging materials. The Design Expert program recommended 2 g of chitosan: 8 % ZnO: 36.02% glycerol as the best composition in film fabrication, which aims to obtain maximum tensile strength and elongation, as well as minimum water absorption with the maximum desirability value (0.660). The predicted response values under optimal conditions by RSM were 3.68 MPa for tensile strength, 86.79% for elongation, and 268.09% for water absorption. The actual response has a tensile strength of 3.31 MPa, elongation of 83.5%, and water absorption of 320%. On average, a white glutinous flour/glycerol/chitosan/ZnO-based film required ± 45 days to degrade in the soil completely.
{"title":"Optimization and characterization of biodegradable film based on glutinous flour/glycerol/chitosan/ZnO using Response Surface Methodology (RSM) - Central Composite Design (CCD)","authors":"Aulia Beta Safira, A. Purbasari","doi":"10.14710/jksa.25.10.368-381","DOIUrl":"https://doi.org/10.14710/jksa.25.10.368-381","url":null,"abstract":"Starch-based films are considered more competitive than petroleum because they are renewable, environmentally friendly, and easily degraded. The film in this study was fabricated from white glutinous flour, glycerol, chitosan, and ZnO through a starch gelatinization process. Chitosan content ranges from 2-4% (w/v), ZnO 4-8% of the dry weight of solid, and glycerol 15-45% of the dry weight of solids with a mass of white glutinous flour as much as 3 g was determined. Optimization and determination of running variables based on Central Composite Design. Response variables such as tensile strength, elongation, and water absorption were observed as important parameters in applying film as packaging materials. The Design Expert program recommended 2 g of chitosan: 8 % ZnO: 36.02% glycerol as the best composition in film fabrication, which aims to obtain maximum tensile strength and elongation, as well as minimum water absorption with the maximum desirability value (0.660). The predicted response values under optimal conditions by RSM were 3.68 MPa for tensile strength, 86.79% for elongation, and 268.09% for water absorption. The actual response has a tensile strength of 3.31 MPa, elongation of 83.5%, and water absorption of 320%. On average, a white glutinous flour/glycerol/chitosan/ZnO-based film required ± 45 days to degrade in the soil completely.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42043820","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 : 2022-12-24DOI: 10.14710/jksa.25.10.382-393
Yuszda K. Salimi, L. O. Aman, Zaenul Wathoni, N. I. Ischak, Akram La Kilo, L. Alio
COVID-19 is a disease that caused a prolonged pandemic in many countries caused by the SARS-CoV-2 virus. This study aims to identify the antiviral potential of secondary metabolites in Gorontalo traditional medicinal plants, which are believed to have the ability to inhibit the main protease protein of this virus. The methods used in this research were molecular docking and molecular dynamic. The main protease proteins for SARS-CoV-2 used based on the homology modeling results were 3V3M and 7TE0. The results of the active compounds in the paxlovid drug were also compared to obtain accurate data comparisons. The validation of the docking method on the 3V3M protein using the natural ligand 0EN revealed an RMSD of 0.75 Å. The RMSD value for validating the 7TE0 protein and natural ligand 4WI was 1.65 Å. The best molecular docking results were obtained using physalin F with a binding affinity of −10.3 kcal/mol for the 3V3M protein and physalin J with a binding affinity of −8.9 kcal/mol for the 7TE0 protein. The outcomes of the molecular dynamic method on the best complexes were determined by examining the value of changes in system energy, changes in system temperature, changes in system pressure, RMSD, RMSF, and bond-free energy (ΔG) of the complex. The standard 0EN ligand had a ΔG of −26.53 kcal/mol, while the standard 4WI ligand had a ΔG of −47.16 kcal/mol. The ΔG of the 3V3M-physalin F and 3V3M-physalin J complexes were respectively −28.22 kcal/mol and −26.62 kcal/mol. The ΔG of the 7TE0-Vitexin 2”-O-gallate and 7TE0-physalin J complexes were found to be −28.08 kcal/mol and −26.62 kcal/mol, respectively. The ΔG produced in paxlovid with complexes 3V3M and 7TE0 was −19.38 kcal/mol and −25.44 kcal/mol, respectively. Physalin F, physalin J, and Vitexin 2”-O-gallate have great potential to become SARS-CoV-2 inhibitor agents. However, in terms of structural stability and binding-active residues, these three compounds do not outperform the active substance in paxlovid.
{"title":"Screening of Secondary Metabolite Compounds of Gorontalo Traditional Medicinal Plants Using the In Silico Method as a Candidate for SARS-CoV-2 Antiviral","authors":"Yuszda K. Salimi, L. O. Aman, Zaenul Wathoni, N. I. Ischak, Akram La Kilo, L. Alio","doi":"10.14710/jksa.25.10.382-393","DOIUrl":"https://doi.org/10.14710/jksa.25.10.382-393","url":null,"abstract":"COVID-19 is a disease that caused a prolonged pandemic in many countries caused by the SARS-CoV-2 virus. This study aims to identify the antiviral potential of secondary metabolites in Gorontalo traditional medicinal plants, which are believed to have the ability to inhibit the main protease protein of this virus. The methods used in this research were molecular docking and molecular dynamic. The main protease proteins for SARS-CoV-2 used based on the homology modeling results were 3V3M and 7TE0. The results of the active compounds in the paxlovid drug were also compared to obtain accurate data comparisons. The validation of the docking method on the 3V3M protein using the natural ligand 0EN revealed an RMSD of 0.75 Å. The RMSD value for validating the 7TE0 protein and natural ligand 4WI was 1.65 Å. The best molecular docking results were obtained using physalin F with a binding affinity of −10.3 kcal/mol for the 3V3M protein and physalin J with a binding affinity of −8.9 kcal/mol for the 7TE0 protein. The outcomes of the molecular dynamic method on the best complexes were determined by examining the value of changes in system energy, changes in system temperature, changes in system pressure, RMSD, RMSF, and bond-free energy (ΔG) of the complex. The standard 0EN ligand had a ΔG of −26.53 kcal/mol, while the standard 4WI ligand had a ΔG of −47.16 kcal/mol. The ΔG of the 3V3M-physalin F and 3V3M-physalin J complexes were respectively −28.22 kcal/mol and −26.62 kcal/mol. The ΔG of the 7TE0-Vitexin 2”-O-gallate and 7TE0-physalin J complexes were found to be −28.08 kcal/mol and −26.62 kcal/mol, respectively. The ΔG produced in paxlovid with complexes 3V3M and 7TE0 was −19.38 kcal/mol and −25.44 kcal/mol, respectively. Physalin F, physalin J, and Vitexin 2”-O-gallate have great potential to become SARS-CoV-2 inhibitor agents. However, in terms of structural stability and binding-active residues, these three compounds do not outperform the active substance in paxlovid.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46947152","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 : 2022-12-23DOI: 10.14710/jksa.26.1.10-18
E. Fachriyah, Ifan Bagus Haryanto, D. Kusrini, P. R. Sarjono, N. Ngadiwiyana
The community uses cassava leaves for cooking because of their high protein content, β-carotene, Fe, Mg, Zn, S, Ca, Zn, Ni, and K. Cassava leaves contain various secondary metabolites, including flavonoids, saponins, tannins, phenolics, steroids, anthocyanins, and anthraquinones. The antioxidant activity of flavonoid compounds in cassava leaves (Manihot esculenta Crantz) has been successfully investigated. This study consisted of six stages: the preparation of ethanol extract of cassava leaves, phytochemical screening, determination of total flavonoid content in the extract, isolation of flavonoids, and purity testing of flavonoid isolates using the chromatographic method, identification of the structure of pure flavonoid isolates using a UV-Vis spectrophotometer with the addition of a shear reagent, FTIR, and LC-MS/MS. As well as test the antioxidant activity using the DPPH method. The yield of ethanol extract from cassava leaf in this study was 14.67%. The results of the phytochemical screening showed that the cassava leaves and the ethanol extract of cassava leaves contained alkaloids, flavonoids, saponins, tannins, quinones, steroids, phenolics, and triterpenoids. The total content of flavonoids in the ethanol extract was 35.71 mg EQ/g extract. UV-Vis, FTIR, and LC-MS/MS analysis revealed that the flavonoid isolate was quercetin. The results of the antioxidant activity of the ethanol extract and BC isolate showed IC50 of 81.76 ± 0.505 mg/L and 77.85 ± 4.708 mg/L.
{"title":"Antioxidant Activity of Flavonoids from Cassava Leaves (Manihot esculenta Crantz)","authors":"E. Fachriyah, Ifan Bagus Haryanto, D. Kusrini, P. R. Sarjono, N. Ngadiwiyana","doi":"10.14710/jksa.26.1.10-18","DOIUrl":"https://doi.org/10.14710/jksa.26.1.10-18","url":null,"abstract":"The community uses cassava leaves for cooking because of their high protein content, β-carotene, Fe, Mg, Zn, S, Ca, Zn, Ni, and K. Cassava leaves contain various secondary metabolites, including flavonoids, saponins, tannins, phenolics, steroids, anthocyanins, and anthraquinones. The antioxidant activity of flavonoid compounds in cassava leaves (Manihot esculenta Crantz) has been successfully investigated. This study consisted of six stages: the preparation of ethanol extract of cassava leaves, phytochemical screening, determination of total flavonoid content in the extract, isolation of flavonoids, and purity testing of flavonoid isolates using the chromatographic method, identification of the structure of pure flavonoid isolates using a UV-Vis spectrophotometer with the addition of a shear reagent, FTIR, and LC-MS/MS. As well as test the antioxidant activity using the DPPH method. The yield of ethanol extract from cassava leaf in this study was 14.67%. The results of the phytochemical screening showed that the cassava leaves and the ethanol extract of cassava leaves contained alkaloids, flavonoids, saponins, tannins, quinones, steroids, phenolics, and triterpenoids. The total content of flavonoids in the ethanol extract was 35.71 mg EQ/g extract. UV-Vis, FTIR, and LC-MS/MS analysis revealed that the flavonoid isolate was quercetin. The results of the antioxidant activity of the ethanol extract and BC isolate showed IC50 of 81.76 ± 0.505 mg/L and 77.85 ± 4.708 mg/L.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42217447","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 : 2022-12-23DOI: 10.14710/jksa.25.10.362-367
Astuti Astuti, S. Arief, Devi Pebrina
Synthesis and characterization of structure magnetic properties of Fe3O4@ZnO- C nanocomposite have been done through the precipitation method. This study aimed to discover the effect of concentrations/thickness of carbon layer on crystal structure and magnetic properties of Fe3O4@ZnO-C nanocomposites. Fe3O4 and Fe3O4@ZnO were the samples used in the study, and variations in the amount of carbon were 0.2, 0.1, and 0.05 g. Nanocomposites were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and vibrating sample magnetometer (VSM). Based on the results of XRD, it has been found that the crystal structure for Fe3O4 was cubic, while ZnO was hexagonal wurtzite. The addition of carbons to Fe3O4@ZnO caused a broadening of the diffraction peaks and a decrease in the degree of crystallinity. The bonds formed on Fe3O4@ZnO-C nanocomposites, i.e. Fe-O bonds indicated the formation of Fe3O4, Zn-O bonds showed the formation of ZnO and C-O, C-H, and O-H bonds revealed the presence of a carbon layer originated from glucose. The VSM results showed that the magnetic saturation decreased with increasing carbon mass. Overall, the carbon-coated nanocomposite material with a carbon mass variation of 0.2, 0.1, and 0.05 g showed superparamagnetic properties with a magnetic saturation of 18.23 emu/g, 19.33 emu/g and 22.05 emu/g, while for the coercive field of 92.29 Oe, 92.90 Oe and 89.60 Oe, respectively. Based on these characterization results, Fe3O4@ZnO-C nanocomposite materials can potentially be developed as biomedical materials, such as the materials for photothermal therapy for cancer cells.
{"title":"Effect of the Amount of Carbon in the Fe3O4@ZnO-C Nanocomposites on Its Structure and Magnetic Properties","authors":"Astuti Astuti, S. Arief, Devi Pebrina","doi":"10.14710/jksa.25.10.362-367","DOIUrl":"https://doi.org/10.14710/jksa.25.10.362-367","url":null,"abstract":"Synthesis and characterization of structure magnetic properties of Fe3O4@ZnO- C nanocomposite have been done through the precipitation method. This study aimed to discover the effect of concentrations/thickness of carbon layer on crystal structure and magnetic properties of Fe3O4@ZnO-C nanocomposites. Fe3O4 and Fe3O4@ZnO were the samples used in the study, and variations in the amount of carbon were 0.2, 0.1, and 0.05 g. Nanocomposites were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and vibrating sample magnetometer (VSM). Based on the results of XRD, it has been found that the crystal structure for Fe3O4 was cubic, while ZnO was hexagonal wurtzite. The addition of carbons to Fe3O4@ZnO caused a broadening of the diffraction peaks and a decrease in the degree of crystallinity. The bonds formed on Fe3O4@ZnO-C nanocomposites, i.e. Fe-O bonds indicated the formation of Fe3O4, Zn-O bonds showed the formation of ZnO and C-O, C-H, and O-H bonds revealed the presence of a carbon layer originated from glucose. The VSM results showed that the magnetic saturation decreased with increasing carbon mass. Overall, the carbon-coated nanocomposite material with a carbon mass variation of 0.2, 0.1, and 0.05 g showed superparamagnetic properties with a magnetic saturation of 18.23 emu/g, 19.33 emu/g and 22.05 emu/g, while for the coercive field of 92.29 Oe, 92.90 Oe and 89.60 Oe, respectively. Based on these characterization results, Fe3O4@ZnO-C nanocomposite materials can potentially be developed as biomedical materials, such as the materials for photothermal therapy for cancer cells.","PeriodicalId":17811,"journal":{"name":"Jurnal Kimia Sains dan Aplikasi","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41567972","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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