Objective: The study focuses on the benzylidene-based hydroxy benzyl urea derivative as free radical scavengers in PD. Methods: The derivatives were designed, synthesized, and characterized using FTIR, 1H, 13C-NMR, and Mass spectrometry. Further in vitro studies were performed on the SHSY-5Y cell lines. Molecular docking and molecular dynamic studies were performed at 100 ns to predict the binding affinity and stability of the ligand/protein complex. Results: Among the nine derivatives, compounds HBU-2, and HBU-4were found to have the highest binding affinity-9.699 kcal/mol, and-9.020 kcal/mol with the amino acid interactions SER 149, PHE 157, ARG 158, SER 159, ILE 230, and ASP 231. Further, this HBU-1 to HBU-9 derivatives were produced using a synthesis route. The neurotoxicity studies were performed on the SHSY-5Y cells, where the % cell viability for the compound HBU-2, and HBU-4 was 91.22 %, and 90.42 %at a minimal concentration of 125 µg/ml with a p-value<0.011. Further, the cell counts and LDH assay for the compound HBU-2, and HBU-4 with MPP+treatment predicted 0.72-fold change and 0.66-fold change. The ROS % activity was also measured for compounds HBU-2 and HBU-4 in conjunction with the MPP+induction. In the SHSY-5Y cell line, compound HBU-2 downregulated the ROS level to 45%. Conclusion: The synthesized compounds were found to have good free radical scavenging properties on SHSY-5Y neuroblastoma cell lines, considering these derivatives could be further assessed using appropriate PD models.
{"title":"IN SILICO, PREPARATION AND IN VITRO STUDIES OF BENZYLIDENE-BASED HYDROXY BENZYL UREA DERIVATIVES AS FREE RADICAL SCAVENGERS IN PARKINSON’S DISEASE","authors":"Jagdish Chand, Amarjith Thiyyar Kandy, Kaveri Prasad, Jinu Mathew, Farhath Sherin, Gomathy Subramanian","doi":"10.22159/ijap.2024v16i3.50628","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i3.50628","url":null,"abstract":"Objective: The study focuses on the benzylidene-based hydroxy benzyl urea derivative as free radical scavengers in PD.\u0000Methods: The derivatives were designed, synthesized, and characterized using FTIR, 1H, 13C-NMR, and Mass spectrometry. Further in vitro studies were performed on the SHSY-5Y cell lines. Molecular docking and molecular dynamic studies were performed at 100 ns to predict the binding affinity and stability of the ligand/protein complex.\u0000Results: Among the nine derivatives, compounds HBU-2, and HBU-4were found to have the highest binding affinity-9.699 kcal/mol, and-9.020 kcal/mol with the amino acid interactions SER 149, PHE 157, ARG 158, SER 159, ILE 230, and ASP 231. Further, this HBU-1 to HBU-9 derivatives were produced using a synthesis route. The neurotoxicity studies were performed on the SHSY-5Y cells, where the % cell viability for the compound HBU-2, and HBU-4 was 91.22 %, and 90.42 %at a minimal concentration of 125 µg/ml with a p-value<0.011. Further, the cell counts and LDH assay for the compound HBU-2, and HBU-4 with MPP+treatment predicted 0.72-fold change and 0.66-fold change. The ROS % activity was also measured for compounds HBU-2 and HBU-4 in conjunction with the MPP+induction. In the SHSY-5Y cell line, compound HBU-2 downregulated the ROS level to 45%.\u0000Conclusion: The synthesized compounds were found to have good free radical scavenging properties on SHSY-5Y neuroblastoma cell lines, considering these derivatives could be further assessed using appropriate PD models.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141005109","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 : 2024-05-07DOI: 10.22159/ijap.2024v16i3.50290
Divekar Kalpana, Shishir Kumar Prasad
Artificial Intelligence (AI) has facilitated significant breakthroughs in drug discovery, the design of materials, and organic synthesis. The advancements in the latter group are especially remarkable due to the abilities of the latest computational methods (molecular design algorithms) that enable the exploration of extensive chemical spaces and enhance research in fields such as predicting molecule properties, designing molecules, retrosynthesis, predicting reaction conditions, and predicting reaction outcomes. A literary review was conducted following PRISMA guidelines. This study aimed to review existing data on the application of AI in separation chromatography. The evolution and utilization of AI in the pharmaceutical industry and its future aspects were articulated in this study. The utilization of AI can completely transform the field of chromatography analysis by facilitating expedited, more precise, and more effective data processing. By automating chromatography analysis, AI can enhance efficiency and minimize the potential for human mistakes. This advancement enables scientists to dedicate their efforts towards addressing intricate and demanding analytical issues. With the evolution of technology and the increasing adoption, we can anticipate more progress in chromatography analysis and analytical chemistry.
{"title":"AUTOMATION IN ANALYTICAL CHEMISTRY: THE ROLE OF AI IN CHROMATOGRAPHY","authors":"Divekar Kalpana, Shishir Kumar Prasad","doi":"10.22159/ijap.2024v16i3.50290","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i3.50290","url":null,"abstract":"Artificial Intelligence (AI) has facilitated significant breakthroughs in drug discovery, the design of materials, and organic synthesis. The advancements in the latter group are especially remarkable due to the abilities of the latest computational methods (molecular design algorithms) that enable the exploration of extensive chemical spaces and enhance research in fields such as predicting molecule properties, designing molecules, retrosynthesis, predicting reaction conditions, and predicting reaction outcomes. A literary review was conducted following PRISMA guidelines. This study aimed to review existing data on the application of AI in separation chromatography. The evolution and utilization of AI in the pharmaceutical industry and its future aspects were articulated in this study. The utilization of AI can completely transform the field of chromatography analysis by facilitating expedited, more precise, and more effective data processing. By automating chromatography analysis, AI can enhance efficiency and minimize the potential for human mistakes. This advancement enables scientists to dedicate their efforts towards addressing intricate and demanding analytical issues. With the evolution of technology and the increasing adoption, we can anticipate more progress in chromatography analysis and analytical chemistry.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"26 45","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141005627","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 : 2024-05-07DOI: 10.22159/ijap.2024v16i3.50315
Lakshmi Devi Gottemukkula, Raghuveer Pathuri
Objective: This study aimed to develop and optimize a nanosuspension of Dolutegravir, an integrase inhibitor with low aqueous solubility, using the sonoprecipitation technique. The objective was to enhance the drug's solubility and oral bioavailability by preparing nanosuspension. Methods: A box-behnken design was employed to systematically investigate the impact of stabilizer concentration, sonication amplitude, and time on the particle size and polydispersibility of the nanosuspension formulations. Various stabilizers, including Soluplus®, Poloxamer 188, Poly Vinyl Pyrrolidone (PVP) K90, Hydroxy Propyl Methyl Cellulose (HPMC), and Tween 80, were evaluated. Fourier transform infrared spectroscopy confirmed drug-polymer interactions, while differential scanning calorimetry and X-ray diffraction revealed partial amorphization. Scanning electron microscopy confirmed nanoscale particle size and morphology. Results: The optimized formulation (NS6) with 1% Soluplus®, 65 W amplitude, and 10 min sonication exhibited nanoparticles of 75.3 nm with low polydispersity. NS6 demonstrated enhanced drug release compared to the pure drug, attributed to particle size reduction and amorphization. In vitro tests indicated acceptable stability over time and temperature. Conclusion: The application of Box-Behnken design resulted in an optimized nanosuspension formulation capable of improving the oral bioavailability of poorly soluble Dolutegravir. The formulation exhibited favorable characteristics, including reduced particle size, amorphization, and enhanced drug release, highlighting its potential as an effective delivery system for Dolutegravir in Human Immuno Deficiency Virus (HIV) treatment.
研究目的本研究旨在利用声沉技术开发和优化水溶性较低的整合酶抑制剂多鲁曲韦的纳米悬浮液。目的是通过制备纳米悬浮液提高药物的溶解度和口服生物利用度：方法：采用箱式贝肯设计系统研究了稳定剂浓度、超声振幅和时间对纳米悬浮制剂粒度和多分散性的影响。对 Soluplus®、Poloxamer 188、聚乙烯吡咯烷酮（PVP）K90、羟丙基甲基纤维素（HPMC）和吐温 80 等多种稳定剂进行了评估。傅立叶变换红外光谱证实了药物与聚合物之间的相互作用，而差示扫描量热法和 X 射线衍射则显示了部分变形。扫描电子显微镜证实了纳米级粒度和形态：结果：采用 1% Soluplus®、65 W 振幅和 10 分钟超声处理的优化配方（NS6）呈现出 75.3 nm 的纳米颗粒，多分散性较低。与纯药物相比，NS6 的药物释放率有所提高，这归因于粒径减小和非形态化。体外测试表明，其稳定性在时间和温度上都是可以接受的：应用方框-贝肯设计得出的优化纳米悬浮制剂能够提高溶解性较差的多鲁特韦的口服生物利用度。该制剂表现出了良好的特性，包括粒径减小、非形态化和药物释放增强，突出了其作为一种有效的给药系统用于多鲁特韦治疗人类免疫缺陷病毒（HIV）的潜力。
{"title":"DEVELOPMENT AND OPTIMIZATION OF A DOLUTEGRAVIR NANOSUSPENSION USING BOX BEHNKEN DESIGN","authors":"Lakshmi Devi Gottemukkula, Raghuveer Pathuri","doi":"10.22159/ijap.2024v16i3.50315","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i3.50315","url":null,"abstract":"Objective: This study aimed to develop and optimize a nanosuspension of Dolutegravir, an integrase inhibitor with low aqueous solubility, using the sonoprecipitation technique. The objective was to enhance the drug's solubility and oral bioavailability by preparing nanosuspension.\u0000Methods: A box-behnken design was employed to systematically investigate the impact of stabilizer concentration, sonication amplitude, and time on the particle size and polydispersibility of the nanosuspension formulations. Various stabilizers, including Soluplus®, Poloxamer 188, Poly Vinyl Pyrrolidone (PVP) K90, Hydroxy Propyl Methyl Cellulose (HPMC), and Tween 80, were evaluated. Fourier transform infrared spectroscopy confirmed drug-polymer interactions, while differential scanning calorimetry and X-ray diffraction revealed partial amorphization. Scanning electron microscopy confirmed nanoscale particle size and morphology.\u0000Results: The optimized formulation (NS6) with 1% Soluplus®, 65 W amplitude, and 10 min sonication exhibited nanoparticles of 75.3 nm with low polydispersity. NS6 demonstrated enhanced drug release compared to the pure drug, attributed to particle size reduction and amorphization. In vitro tests indicated acceptable stability over time and temperature.\u0000Conclusion: The application of Box-Behnken design resulted in an optimized nanosuspension formulation capable of improving the oral bioavailability of poorly soluble Dolutegravir. The formulation exhibited favorable characteristics, including reduced particle size, amorphization, and enhanced drug release, highlighting its potential as an effective delivery system for Dolutegravir in Human Immuno Deficiency Virus (HIV) treatment.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"21 21","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141004981","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 : 2024-02-15DOI: 10.22159/ijap.2024.v16s1.31
Ari Widayanti, Mahdi Jufri, Silvia Surini, Berna Ellya
Objective: Determination of the IC50 value of the active Fraction was carried out to see the antioxidant activity of the ethanol extract of mangosteen peel (Garcinia mangosteen) Mangosteen peel is known to have very strong antioxidant activity. The research began with maceration of mangosteen peel with ethanol solvent. Then, the mangosteen peel extract was fractionated with three solvents, namely those with different polarities, namely water, dichloromethane, and n-hexane. Methods: The ethanol extract of mangosteen rind was further fractionated using n-hexane, dichloromethane, and water, then the solvent was removed by evaporation. The three resulting fractions were measured for antioxidant activity using the DPPH method with Quercetin as a comparison. The active Fraction with the highest IC50 value is then compared with the extract, and the comparison is seen with TLC. Next, the Fraction was tested with GC to see the remaining solvent. And then continued with determining alpha mangostin levels in all fractions using UHPLC. Results: IC50 value for each n-hexane fraction was 50.65µg/ml, the dichloromethane fraction was 34.66µg/ml, and the water fraction was 45.72µg/ml. The results of the solvent test showed that there was no residual solvent in the dichlormethane fraction, as seen from the chromatogram results. The results of the assay showed the following results: n-Hexan fraction 25.18%, DCM fraction 31.23%. Conclusion: The dichloromethane fraction showed the highest antioxidant activity with the best IC 50 value and had higher levels of alpha mangostin than the water and n-hexane fractions.
{"title":"ANTIOXIDANT ACTIVITY OF THE ACTIVE FRACTION OF MANGOSTEEN RIND EXTRACT (GARCINIA MANGOSTANA)","authors":"Ari Widayanti, Mahdi Jufri, Silvia Surini, Berna Ellya","doi":"10.22159/ijap.2024.v16s1.31","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.31","url":null,"abstract":"Objective: Determination of the IC50 value of the active Fraction was carried out to see the antioxidant activity of the ethanol extract of mangosteen peel (Garcinia mangosteen) Mangosteen peel is known to have very strong antioxidant activity. The research began with maceration of mangosteen peel with ethanol solvent. Then, the mangosteen peel extract was fractionated with three solvents, namely those with different polarities, namely water, dichloromethane, and n-hexane. \u0000Methods: The ethanol extract of mangosteen rind was further fractionated using n-hexane, dichloromethane, and water, then the solvent was removed by evaporation. The three resulting fractions were measured for antioxidant activity using the DPPH method with Quercetin as a comparison. The active Fraction with the highest IC50 value is then compared with the extract, and the comparison is seen with TLC. Next, the Fraction was tested with GC to see the remaining solvent. And then continued with determining alpha mangostin levels in all fractions using UHPLC. \u0000Results: IC50 value for each n-hexane fraction was 50.65µg/ml, the dichloromethane fraction was 34.66µg/ml, and the water fraction was 45.72µg/ml. The results of the solvent test showed that there was no residual solvent in the dichlormethane fraction, as seen from the chromatogram results. The results of the assay showed the following results: n-Hexan fraction 25.18%, DCM fraction 31.23%. \u0000Conclusion: The dichloromethane fraction showed the highest antioxidant activity with the best IC 50 value and had higher levels of alpha mangostin than the water and n-hexane fractions.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"7 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139962720","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}
Objective: In general, people with diabetes mellitus will experience disturbances in fat metabolism that lead to hypercholesterolemia. This study aims to determine the effect of ethyl acetate fraction hibiscus calyx on blood sugar, blood cholesterol level, and pancreas histology in diabetic Wistar Kyoto rats induced by streptozotocin. Methods: Thirty-six Wistar Kyoto rats were induced with intra-peritoneal streptozotocin at 55 mg/kg BW and stabilized for five days to obtain diabetic conditions. Diabetic animals were divided into four groups; the diabetic group was given vehicle, the glibenclamide group was given 0.45 mg/kg BW of Glibenclamide, and two groups were administered the ethyl acetate fraction of hibiscus calyxes (EAFHC) at doses of 100 mg/kg BW and 200 mg/kg BW for five days. Fasting blood sugar and lipids (total cholesterol and triglycerides) were measured on days 0, 1, 3, and 5. Pancreats were collected on days 1, 3 and 5 for weighing and histology examination. All data were analyzed using two-way ANOVA followed by the Duncan Multiple Rank Test (DMRT). Results: EAFHC significantly reduced fasting blood sugar and total cholesterol (p<0.05) but did not have a significant effect on triglycerides (p>0.05). Histology examination showed that EAFHC repaired pancreatic damage, as seen from the decrease in pancreatic histology scores (p<0.05), but the organ ratio did not show a significant improvement (p>0.1). Conclusion: This study revealed that EAFHC could be an alternative medicine in managing blood sugar levels and total cholesterol and improving pancreas function in associated models of diabetes mellitus hypercholesterolemia complications.
{"title":"ROSELLE CALYX (HIBISCUS SABDARIFFA. L) AS AN ANTI-DIABETIC: ETHYL ACETATE FRACTION REDUCE FASTING BLOOD GLUCOSE TOTAL CHOLESTEROL AND REPAIR PANCREAS FUNCTION ON DIABETIC MODEL","authors":"Netty Suharti, Armenia Armenia, Rahmad Abdillah, Cyndi Muria Ramadan","doi":"10.22159/ijap.2024.v16s1.25","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.25","url":null,"abstract":"Objective: In general, people with diabetes mellitus will experience disturbances in fat metabolism that lead to hypercholesterolemia. This study aims to determine the effect of ethyl acetate fraction hibiscus calyx on blood sugar, blood cholesterol level, and pancreas histology in diabetic Wistar Kyoto rats induced by streptozotocin. \u0000Methods: Thirty-six Wistar Kyoto rats were induced with intra-peritoneal streptozotocin at 55 mg/kg BW and stabilized for five days to obtain diabetic conditions. Diabetic animals were divided into four groups; the diabetic group was given vehicle, the glibenclamide group was given 0.45 mg/kg BW of Glibenclamide, and two groups were administered the ethyl acetate fraction of hibiscus calyxes (EAFHC) at doses of 100 mg/kg BW and 200 mg/kg BW for five days. Fasting blood sugar and lipids (total cholesterol and triglycerides) were measured on days 0, 1, 3, and 5. Pancreats were collected on days 1, 3 and 5 for weighing and histology examination. All data were analyzed using two-way ANOVA followed by the Duncan Multiple Rank Test (DMRT). \u0000Results: EAFHC significantly reduced fasting blood sugar and total cholesterol (p<0.05) but did not have a significant effect on triglycerides (p>0.05). Histology examination showed that EAFHC repaired pancreatic damage, as seen from the decrease in pancreatic histology scores (p<0.05), but the organ ratio did not show a significant improvement (p>0.1). \u0000Conclusion: This study revealed that EAFHC could be an alternative medicine in managing blood sugar levels and total cholesterol and improving pancreas function in associated models of diabetes mellitus hypercholesterolemia complications.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"31 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139963101","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 : 2024-02-15DOI: 10.22159/ijap.2024.v16s1.32
D. Hefni, Dachriyanus, Angelica Maysya Nahda, F. Wahyuni
Objective: Cowanin, isolated from the stem bark of Asam kandis (Garcinia cowa Roxb.) has been known to have cytotoxic activity in MCF-7/HER2 breast cancer cells. Recent studies have reported that cowanin compounds can inhibit MCF-7/HER2 cell migration and the T47D cell cycle in the G0-G1 phase. This research aims to determine the effect of cowanin on the cyclin D1 protein expression in MCF-7/HER2 breast cancer cells. Methods: The treatment consisted of a negative control group and a group given cowanin at a concentration of IC50 value (10,51 µM). The expression of cyclin D1 protein was detected using the western blot method. Observations of protein area and density were carried out using ImageJ software. Data were analyzed using the independent T-test. Results: The research showed that cowanin compounds induced cell cycle arrest of MCF-7/HER2 breast cancer cells by reducing the expression of cyclin D1 protein (p<0,05). Conclusion: The findings show that cowanin can significantly decrease the area and density of cyclin D1 protein
{"title":"EFFECT OF COWANIN ON CYCLIN D1 EXPRESSION IN MCF-7/HER2 BREAST CANCER CELLS","authors":"D. Hefni, Dachriyanus, Angelica Maysya Nahda, F. Wahyuni","doi":"10.22159/ijap.2024.v16s1.32","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.32","url":null,"abstract":"Objective: Cowanin, isolated from the stem bark of Asam kandis (Garcinia cowa Roxb.) has been known to have cytotoxic activity in MCF-7/HER2 breast cancer cells. Recent studies have reported that cowanin compounds can inhibit MCF-7/HER2 cell migration and the T47D cell cycle in the G0-G1 phase. This research aims to determine the effect of cowanin on the cyclin D1 protein expression in MCF-7/HER2 breast cancer cells. \u0000Methods: The treatment consisted of a negative control group and a group given cowanin at a concentration of IC50 value (10,51 µM). The expression of cyclin D1 protein was detected using the western blot method. Observations of protein area and density were carried out using ImageJ software. Data were analyzed using the independent T-test. \u0000Results: The research showed that cowanin compounds induced cell cycle arrest of MCF-7/HER2 breast cancer cells by reducing the expression of cyclin D1 protein (p<0,05). \u0000Conclusion: The findings show that cowanin can significantly decrease the area and density of cyclin D1 protein","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"20 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139963109","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 : 2024-02-15DOI: 10.22159/ijap.2024.v16s1.26
Purnawan Pontana Putra, A. Asnawi, Fariza Hamdayuni, Arfan, L. O. Aman
Objective: Pharmacoinformatics is an innovative approach rapidly evolving in pharmaceutical research and drug development. This study focuses on analysing Morus macroura, a plant species with untapped pharmacological potential. This investigation aims to leverage pharmacoinformatics techniques to unveil the hidden potential of Morus macroura in drug discovery and development. Methods: The study includes analyses of protein-protein interactions, deep learning docking, adsorption tests, distribution, metabolism, excretion, molecular dynamics simulations and free energy calculation using Molecular Mechanics Generalized Born Surface Area (MMGBSA). Results: Nine active compounds were identified in Morus macroura, namely Andalasin A, Guangsangon K, Guangsangon L, Guangsangon M, Guangsangon N, Macrourone C, Mulberrofuran G, Mulberrofuran K, and Mulberroside C. These compounds exhibit protein-protein interaction activities against a cytochrome P450 monooxygenase that catalyses the conversion of C19 androgens. These plant compounds influence aromatase excess syndrome, deficiency, and ovarian dysgenesis. Regarding drug-likeness, Mulberroside C and Macrourone C demonstrated good absorption potential by adhering to Lipinski's rule of five. Deep learning docking simulations yielded affinity results of-9.62 kcal/mol for Guangsangon M,-10.44 kcal/mol for Macrourone C, and-10.99 kcal/mol for Guangsangon L. Subsequent molecular dynamics simulations indicated that Guangsangon L and Macrourone C remained stable during a 100 ns simulation. Conclusion: Morus macroura interacts with important proteins, particularly CYP19A1, which might influence health conditions like aromatase excess syndrome and ovarian dysgenesis. These findings provide potential paths for addressing specific health issues and advancing drug development. Molecular dynamics simulations indicated that Guangsangon L and Macrourone C remained stable during simulation.
目的：药物信息学是制药研究和药物开发领域迅速发展的一种创新方法。本研究的重点是分析桑树--一种具有未开发药理潜力的植物物种。这项研究旨在利用药物信息学技术来揭示桑树在药物发现和开发方面的潜在潜力。研究方法研究包括分析蛋白质与蛋白质之间的相互作用、深度学习对接、吸附测试、分布、代谢、排泄、分子动力学模拟以及使用分子力学广义博恩表面积（MMGBSA）计算自由能。研究结果这些化合物对催化 C19 雄激素转化的细胞色素 P450 单加氧酶具有蛋白-蛋白相互作用活性。这些植物化合物可影响芳香化酶过剩综合症、缺乏症和卵巢发育不良。在药物相似性方面，Mulberroside C 和 Macrourone C 遵循利宾斯基的 "5 "法则，表现出良好的吸收潜力。深度学习对接模拟得出的亲和力结果是：广桑贡 M 为-9.62 kcal/mol，马曲龙 C 为-10.44 kcal/mol，广桑贡 L 为-10.99 kcal/mol。结论桑树与重要蛋白质，尤其是 CYP19A1 相互作用，可能会影响芳香化酶过剩综合征和卵巢发育不良等健康状况。这些发现为解决特定的健康问题和推进药物开发提供了潜在的途径。分子动力学模拟表明，Guangsangon L 和 Macrourone C 在模拟过程中保持稳定。
{"title":"PHARMACOINFORMATICS ANALYSIS OF MORUS MACROURA FOR DRUG DISCOVERY AND DEVELOPMENT","authors":"Purnawan Pontana Putra, A. Asnawi, Fariza Hamdayuni, Arfan, L. O. Aman","doi":"10.22159/ijap.2024.v16s1.26","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.26","url":null,"abstract":"Objective: Pharmacoinformatics is an innovative approach rapidly evolving in pharmaceutical research and drug development. This study focuses on analysing Morus macroura, a plant species with untapped pharmacological potential. This investigation aims to leverage pharmacoinformatics techniques to unveil the hidden potential of Morus macroura in drug discovery and development. \u0000Methods: The study includes analyses of protein-protein interactions, deep learning docking, adsorption tests, distribution, metabolism, excretion, molecular dynamics simulations and free energy calculation using Molecular Mechanics Generalized Born Surface Area (MMGBSA). \u0000Results: Nine active compounds were identified in Morus macroura, namely Andalasin A, Guangsangon K, Guangsangon L, Guangsangon M, Guangsangon N, Macrourone C, Mulberrofuran G, Mulberrofuran K, and Mulberroside C. These compounds exhibit protein-protein interaction activities against a cytochrome P450 monooxygenase that catalyses the conversion of C19 androgens. These plant compounds influence aromatase excess syndrome, deficiency, and ovarian dysgenesis. Regarding drug-likeness, Mulberroside C and Macrourone C demonstrated good absorption potential by adhering to Lipinski's rule of five. Deep learning docking simulations yielded affinity results of-9.62 kcal/mol for Guangsangon M,-10.44 kcal/mol for Macrourone C, and-10.99 kcal/mol for Guangsangon L. Subsequent molecular dynamics simulations indicated that Guangsangon L and Macrourone C remained stable during a 100 ns simulation. \u0000Conclusion: Morus macroura interacts with important proteins, particularly CYP19A1, which might influence health conditions like aromatase excess syndrome and ovarian dysgenesis. These findings provide potential paths for addressing specific health issues and advancing drug development. Molecular dynamics simulations indicated that Guangsangon L and Macrourone C remained stable during simulation.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"23 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139963227","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 : 2024-02-15DOI: 10.22159/ijap.2024.v16s1.01
Fahrauk Faramayuda, S. Riyanti, Suryani, Shindi Juni Karmila, A. S. Windyaswari, Rizka Khoirunnisa Guntina
Objective: Determine the best time to boil cat whiskers by observing the impact of boiling time on the quantities of rosmarinic acid in cat whiskers. Methods: For the extraction process, water is boiled for 10, 20, and 30 min at 90 degrees Celsius. High-Performance Liquid Chromatography (HPLC) was used to measure the quantities of rosmarinic acid and validate the analytical procedures in terms of accuracy, precision, linearity, and specificity. The one-way ANOVA test and Duncan's test were used to analyse the data; a p-value of 0.05 was used to indicate a statistically significant difference. Results: The lowest quantities of rosmarinic acid were found in the study's results during a shorter boiling duration of 10 min, or 2.07% w/w. The highest concentrations of rosmarinic acid were found after a prolonged boiling period of 20 min, at 2.32 % w/w. Meanwhile, rosmarinic acid levels dropped to 2.15 % w/w after a 30 min overboiling period. Rosmarinic acid levels from the three boiling durations differed significantly, according to statistical analysis (p=0.000; p<0.05). Conclusion: It was determined that 20 min was the ideal boiling duration for extracting rosmarinic acid from purple cat whiskers.
{"title":"EXTRACTION TIME EFFECT ON ACTIVE COMPOUNDS LEVELS IN CAT WHISKERS (ORTHOSIPHON ARISTATUS (BLUME) MIQ.)","authors":"Fahrauk Faramayuda, S. Riyanti, Suryani, Shindi Juni Karmila, A. S. Windyaswari, Rizka Khoirunnisa Guntina","doi":"10.22159/ijap.2024.v16s1.01","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.01","url":null,"abstract":"Objective: Determine the best time to boil cat whiskers by observing the impact of boiling time on the quantities of rosmarinic acid in cat whiskers. \u0000Methods: For the extraction process, water is boiled for 10, 20, and 30 min at 90 degrees Celsius. High-Performance Liquid Chromatography (HPLC) was used to measure the quantities of rosmarinic acid and validate the analytical procedures in terms of accuracy, precision, linearity, and specificity. The one-way ANOVA test and Duncan's test were used to analyse the data; a p-value of 0.05 was used to indicate a statistically significant difference. \u0000Results: The lowest quantities of rosmarinic acid were found in the study's results during a shorter boiling duration of 10 min, or 2.07% w/w. The highest concentrations of rosmarinic acid were found after a prolonged boiling period of 20 min, at 2.32 % w/w. Meanwhile, rosmarinic acid levels dropped to 2.15 % w/w after a 30 min overboiling period. Rosmarinic acid levels from the three boiling durations differed significantly, according to statistical analysis (p=0.000; p<0.05). \u0000Conclusion: It was determined that 20 min was the ideal boiling duration for extracting rosmarinic acid from purple cat whiskers.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"27 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139962272","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 : 2024-02-15DOI: 10.22159/ijap.2024.v16s1.06
Dita Permatasari, Nur Alima Husna, Rahmi Yosmar
Objective: Congestive Heart Failure (CHF) is a notable cardiovascular disease impacting global morbidity and mortality. Geriatric patients with CHF typically require multiple medications that can potentially cause drug-drug interactions and affect patient therapy outcomes. This study aims to determine the potential drug-drug interactions, the relationship between the average number of cardiovascular drugs per day and the potential drug-drug interactions, and the relationship between the severity of drug-drug interactions and the clinical symptoms and signs of the patients. Methods: The research method used was analytical observational with retrospective data collection through the medical records of inpatients in 2021. A total of 63 patients were included using the total sampling method. Results: Results revealed that furosemide was the most commonly prescribed cardiovascular medication (15.27%). Among the participants, 93.65% exhibited potential drug-drug interactions (332 occurrences), with the most frequent involving furosemide and bisoprolol (32 cases). Pharmacodynamic interactions were the dominant mechanism (85.24%), with moderate severity (65.06%) being common. A significant relationship existed between the average number of cardiovascular drugs per day and the potential drug-drug interactions (p<0.05). Nonetheless, there was no notable correlation discovered between the severity of the interaction and the presence of symptoms and clinical signs (p>0.05). Conclusion: When considering the high incidence of potential drug-drug interactions, it is expected that clinical pharmacists have the competence to analyze potential drug interactions to prevent harmful effects on patients.
{"title":"POTENTIAL DRUG-DRUG INTERACTIONS OF CARDIOVASCULAR DRUGS BASED ON LITERATURE IN GERIATRIC PATIENTS WITH CONGESTIVE HEART FAILURE AT Dr. M. DJAMIL PADANG HOSPITAL","authors":"Dita Permatasari, Nur Alima Husna, Rahmi Yosmar","doi":"10.22159/ijap.2024.v16s1.06","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.06","url":null,"abstract":"Objective: Congestive Heart Failure (CHF) is a notable cardiovascular disease impacting global morbidity and mortality. Geriatric patients with CHF typically require multiple medications that can potentially cause drug-drug interactions and affect patient therapy outcomes. This study aims to determine the potential drug-drug interactions, the relationship between the average number of cardiovascular drugs per day and the potential drug-drug interactions, and the relationship between the severity of drug-drug interactions and the clinical symptoms and signs of the patients. \u0000Methods: The research method used was analytical observational with retrospective data collection through the medical records of inpatients in 2021. A total of 63 patients were included using the total sampling method. \u0000Results: Results revealed that furosemide was the most commonly prescribed cardiovascular medication (15.27%). Among the participants, 93.65% exhibited potential drug-drug interactions (332 occurrences), with the most frequent involving furosemide and bisoprolol (32 cases). Pharmacodynamic interactions were the dominant mechanism (85.24%), with moderate severity (65.06%) being common. A significant relationship existed between the average number of cardiovascular drugs per day and the potential drug-drug interactions (p<0.05). Nonetheless, there was no notable correlation discovered between the severity of the interaction and the presence of symptoms and clinical signs (p>0.05). \u0000Conclusion: When considering the high incidence of potential drug-drug interactions, it is expected that clinical pharmacists have the competence to analyze potential drug interactions to prevent harmful effects on patients.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"22 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139962418","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 : 2024-02-15DOI: 10.22159/ijap.2024.v16s1.28
Yahdian Rasyadi, Wida Ningsih, Wanda Pranca Mulya, Dini Hanifa
Objective: Kasturi orange (Citrus microcarpa Bunge) is widely cultivated and consumed in Indonesia. The fruit's flesh is a good source of vitamin C. Essential oil of kasturi orange peel is one of the ingredients used as a raw material for aromatherapy roll-on preparations. Roll-on aromatherapy is currently widely used by various age groups. This research aims to determine the content of kasturi oil, its formulation as a roll-on aromatherapy preparation, and its physical evaluation. Methods: The essential oil of kasturi orange peel was extracted using the distillation method, and then the physicochemical properties were examined. The chemical content of the oil was analyzed using GC-MS. The roll-on aromatherapy preparation formulas were made by varying concentrations of kasturi oil, F0 (0%), F1 (4%), F2 (6%), and F3 (10%). Additional substances used were menthol, camphor, patchouli oil, and virgin coconut oil. Patchouli oil was used in this preparation to make the aroma last longer. Evaluation of roll-on aromatherapy preparations includes organoleptic tests, pH tests, specific gravity, viscosity, clarity, and stability. Results: From the extraction results, the percentage yield of essential kasturi oil was 0.55% v/w, with a density of 0.85 g/ml and a refractive index of 1.469. From the chromatogram results, there were 18 compounds in kasturi oil; the largest component was D-limonene (32.59%). Physical evaluation results of all roll-on aromatherapy formulas had met the requirements. Conclusion: From the chromatogram results, there were 18 compounds in kasturi oil, with the largest component were D-limonene (32.59%). Formula F3 had the best aroma intensity, approximately for 5 h, with a slightly strong aroma, and physical evaluation results of all roll-on aromatherapy formulas had met the requirements.
{"title":"KASTURI ORANGE PEEL (CITRUS MICROCARPA BUNGE) ESSENTIAL OIL: CHEMICAL PROFILE, FORMULATION AS ROLL-ON AROMATHERAPY AND ITS EVALUATION","authors":"Yahdian Rasyadi, Wida Ningsih, Wanda Pranca Mulya, Dini Hanifa","doi":"10.22159/ijap.2024.v16s1.28","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.28","url":null,"abstract":"Objective: Kasturi orange (Citrus microcarpa Bunge) is widely cultivated and consumed in Indonesia. The fruit's flesh is a good source of vitamin C. Essential oil of kasturi orange peel is one of the ingredients used as a raw material for aromatherapy roll-on preparations. Roll-on aromatherapy is currently widely used by various age groups. This research aims to determine the content of kasturi oil, its formulation as a roll-on aromatherapy preparation, and its physical evaluation. \u0000Methods: The essential oil of kasturi orange peel was extracted using the distillation method, and then the physicochemical properties were examined. The chemical content of the oil was analyzed using GC-MS. The roll-on aromatherapy preparation formulas were made by varying concentrations of kasturi oil, F0 (0%), F1 (4%), F2 (6%), and F3 (10%). Additional substances used were menthol, camphor, patchouli oil, and virgin coconut oil. Patchouli oil was used in this preparation to make the aroma last longer. Evaluation of roll-on aromatherapy preparations includes organoleptic tests, pH tests, specific gravity, viscosity, clarity, and stability. \u0000Results: From the extraction results, the percentage yield of essential kasturi oil was 0.55% v/w, with a density of 0.85 g/ml and a refractive index of 1.469. From the chromatogram results, there were 18 compounds in kasturi oil; the largest component was D-limonene (32.59%). Physical evaluation results of all roll-on aromatherapy formulas had met the requirements. \u0000Conclusion: From the chromatogram results, there were 18 compounds in kasturi oil, with the largest component were D-limonene (32.59%). Formula F3 had the best aroma intensity, approximately for 5 h, with a slightly strong aroma, and physical evaluation results of all roll-on aromatherapy formulas had met the requirements.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"12 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139963724","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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