International Journal of Applied Pharmaceutics最新文献

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PREPARATION OF SPRAY-DRIED MULTICOMPONENT CRYSTALS OF TRIMETHOPRIM-MANDELIC ACID AND ITS PHYSICOCHEMICAL CHARACTERIZATION 三甲氧苄啶-扁桃酸喷雾干燥多组分晶体的制备及其理化性质分析
International Journal of Applied Pharmaceutics Pub Date : 2024-02-15 DOI: 10.22159/ijap.2024.v16s1.03
L. Fitriani, Denanda Shintania, Hendrizal Usman, Uswatul Hasanah, Erizal Zaini
{"title":"PREPARATION OF SPRAY-DRIED MULTICOMPONENT CRYSTALS OF TRIMETHOPRIM-MANDELIC ACID AND ITS PHYSICOCHEMICAL CHARACTERIZATION","authors":"L. Fitriani, Denanda Shintania, Hendrizal Usman, Uswatul Hasanah, Erizal Zaini","doi":"10.22159/ijap.2024.v16s1.03","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.03","url":null,"abstract":"Objective: Trimethoprim is a wide-spectrum antimicrobial compound belonging to Class II of the Biopharmaceutics Classification System (BCS), with high permeability but low solubility. This study aimed to prepare a multicomponent crystal (MCC) of trimethoprim-mandelic acid to enhance the solubility of trimethoprim. \u0000Methods: MCC trimethoprim–mandelic acid was prepared by spray drying technique. Solid-state characterizations were performed by using PowX-ray diffraction (PXRD), Differential Scanning Calorimetry (DSC), Fourier-transform infrared (FT IR) spectroscopy, Scanning Electron Microscopy (SEM), and polarized microscopy. The solubility test was performed in distilled water. The amount of dissolved trimethoprim was analyzed by High-Performance Liquid Chromatography (HPLC) using acetonitrile and phosphoric acid 1 % (10:90 v/v) as the mobile phase. \u0000Results: MCC characterizations showed a different diffraction pattern from its intact materials according to PXRD analysis, a decrease in the melting point in the DSC thermogram, a shift of the wave number in the FT-IR spectra, and a new crystalline habit compared to the intact materials was presented by SEM analysis. The MCC also showed the color of interference under polarized microscopy, indicating the crystalline phase. The solubility of trimethoprim in MCC increased significantly by 3.98 times in comparison to intact trimethoprim. \u0000Conclusion: The MCC trimethoprim-mandelic acid by spray drying technique enhanced the solubility of trimethoprim.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"27 19","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139962146","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}
引用次数: 0
COST-EFFECTIVENESS OF METFORMIN-GLIMEPIRIDE COMBINATION COMPARED TO SINGLE METFORMIN USE IN DECREASING 2 H POST PRANDIAL BLOOD GLUCOSE 二甲双胍-格列美脲复方制剂与单用二甲双胍在降低餐前 2 小时血糖方面的成本效益比较
International Journal of Applied Pharmaceutics Pub Date : 2024-02-15 DOI: 10.22159/ijap.2024.v16s1.10
Najmiatul Fitria, Mila Andela, Resna Rerita, Hansen Nasif
{"title":"COST-EFFECTIVENESS OF METFORMIN-GLIMEPIRIDE COMBINATION COMPARED TO SINGLE METFORMIN USE IN DECREASING 2 H POST PRANDIAL BLOOD GLUCOSE","authors":"Najmiatul Fitria, Mila Andela, Resna Rerita, Hansen Nasif","doi":"10.22159/ijap.2024.v16s1.10","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.10","url":null,"abstract":"Objective: Complications related to diabetes could reduce the quality of life. In Indonesia, the costs incurred for diabetes mellitus annually will increase as complications of the disease increase. This study explored the cost-effectiveness therapy of metformin-glimepiride combination on post-prandial blood glucose. \u0000Methods: Glimepiride is added to the first category for diabetes mellitus receiving metformin to improve blood sugar levels and reduce costs. An observational study was conducted retrospectively to analyze post-prandial blood sugar levels with the total direct medical costs at Universitas Andalas Hospital. The study involved 114 medical records of patients referred during 2021. The combination of Metformin HCL and Glimepiride was compared to Metformin alone in measuring cost and effect parameters. The categorical dependent-independent groups were statistically analyzed using Chi-square, while the cost and effect parameters were calculated to get the Incremental Cost-Effectiveness Ratio (ICER) value. \u0000Results: There were no significant differences between groups on sociodemographic characteristics (p<0.05). An incremental cost value of IDR 43,291 was obtained for reducing post-prandial blood sugar by 21.92 mg/dl. \u0000Conclusion: Increasing cost and effect parameters require further analysis to determine the trade-off point.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"13 13","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139962540","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}
引用次数: 0
UNRAVELLING THE INTERACTION BETWEEN GARCINISIDONE-A AND HER2 PROTEIN IN BREAST CANCER: A COMPUTATIONAL STUDY 揭示加西尼酮-A 与乳腺癌中 her2 蛋白的相互作用:一项计算研究
International Journal of Applied Pharmaceutics Pub Date : 2024-02-15 DOI: 10.22159/ijap.2024.v16s1.24
Mainal Furqan, Dachriyanus, Meri Susanti, Purnawan Pontana Putra, F. Wahyuni
{"title":"UNRAVELLING THE INTERACTION BETWEEN GARCINISIDONE-A AND HER2 PROTEIN IN BREAST CANCER: A COMPUTATIONAL STUDY","authors":"Mainal Furqan, Dachriyanus, Meri Susanti, Purnawan Pontana Putra, F. Wahyuni","doi":"10.22159/ijap.2024.v16s1.24","DOIUrl":"https://doi.org/10.22159/ijap.2024.v16s1.24","url":null,"abstract":"Objective: One substance found in the leaves of Garcinia cowa Roxb that has anticancer properties is garcinisidone-A. The study aims to simulate the docking of garcinisidone-A (Gar-A), molecular dynamics, and predict the ADME by predicting the binding of the HER2 protein in breast cancer cells and developing new drug candidate options for cancer treatment, often starting with computational analysis. \u0000Methods: The research method involves computational utilization of pkCSM applications, Gar-A docking simulation with the HER2 protein using Gnina software version 1.0.2, and molecular dynamics conducted with GROMACS 2022.2 and CHARMMGUI applications. \u0000Results: Gar-A has a molecular weight of less than 500, a Log P value of greater than 5, a limited amount of water solubility, a low level of skin permeability, good intestinal permeability, and a Convolutional Neural Network (CNN) pose score on the HER2 protein of 0.6178. It also does not readily cross the blood-brain barrier, and total clearance values indicate rapid elimination via other excretory routes or enzyme metabolism. Gar-A is thought to have interactions with HER2. There are hydrogen bond interactions with amino acids Lys753 and Asp863, carbon-hydrogen bonds with amino acids Leu785, Ser783, Thr862, and alkyl bonds with amino acids Leu726, Leu852, and Ile767. The stability of the Gar-A-substrate interaction could have been more evident during 100 ns molecular dynamics simulation. \u0000Conclusion: The physicochemical properties of Gar-A align with Lipinski's rule for drug candidates. ADME predictions indicate good intestinal permeability for Gar-A; however, it suggests it cannot penetrate the blood-brain barrier. The docking results reveal that Gar-A has a value close to one which indicates similar action to its natural ligand and molecular dynamics simulations that Gar-A is less stable. The results illustrate that Gar-A has the potential as a breast anticancer.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"32 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139963095","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}
引用次数: 0
OPTIMIZATION AND CHARACTERIZATION OF MICROSPHERES OF BERBERINE HYDROCHLORIDE USING BOX-BEHNKEN DESIGN 采用盒-贝肯设计优化盐酸小檗碱微球并确定其特性
International Journal of Applied Pharmaceutics Pub Date : 2024-01-07 DOI: 10.22159/ijap.2024v16i1.49254
Gautam Kumar, Narendra Kumar Pandey, Vijay Mishra, Suraj Pal Verma, Jitender Singh, BIMLESH KUMAR, Sachin Kumar Singh, D. S. Baghel, Kalvatala Sudhakar, Saurabh Singh
{"title":"OPTIMIZATION AND CHARACTERIZATION OF MICROSPHERES OF BERBERINE HYDROCHLORIDE USING BOX-BEHNKEN DESIGN","authors":"Gautam Kumar, Narendra Kumar Pandey, Vijay Mishra, Suraj Pal Verma, Jitender Singh, BIMLESH KUMAR, Sachin Kumar Singh, D. S. Baghel, Kalvatala Sudhakar, Saurabh Singh","doi":"10.22159/ijap.2024v16i1.49254","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i1.49254","url":null,"abstract":"Objective: The current work sought to optimize Berberine hydrochloride (BBH)-loaded microspheres by examining the link between design parameters and experimental results.\u0000Methods: BBH-loaded microspheres were prepared by using the water-in-oil emulsion cross-linking process and optimized with a three-factor, three-level Box-Behnken design (BBD). Grafted gum polyvinyl alcohol (PVA) ratio (w/w) (A), Revolutions per minute (RPM) (B), and Span 20 (%) (C) were independent variables. The dependent variables were Percent Entrapment Efficiency (% EE) (R1), Percent Drug Loading (% DL) (R2), and Particle Size (µm) (R3). The generated polynomial equations and response surface plots were used to relate the dependent and independent variables. Microscopic examination, %EE, and % DL were determined to evaluate the optimized formulation. Fourier transforms infrared (FT-IR) spectroscopy studies and stability studies of optimized formulation were also carried out.\u0000Results: The optimized formulation (FMS6) had a polymer content of 2% w/v [Grafted gum (36.96): PVA (63.04)], a span 20 (0.78 %), and a prepared at the speed of 1225.92 rpm. The observed responses were close to the improved formulation's predicted values. The particle size, % EE, and % DL were found to be 1.10 µm, 82.79% and 16.48%, respectively. FT-IR spectroscopy study indicated that the drug was entrapped in microspheres.\u0000Conclusion: BBD provides a systematic approach to optimize the BBH microsphere preparation process. Additionally, the stability study results confirmed that FMS6 is not only the ideal formulation but also stable, ensuring its suitability for practical applications.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"34 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139448221","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}
引用次数: 0
OPTIMIZATION OF FAST-DISSOLVING TABLETS OF CARVEDILOL USING 23 FACTORIAL DESIGN 采用 23 个因子设计优化卡维地洛速溶片剂
International Journal of Applied Pharmaceutics Pub Date : 2024-01-07 DOI: 10.22159/ijap.2024v16i1.49535
Anusha Kusuma, S. KUMAR R.
{"title":"OPTIMIZATION OF FAST-DISSOLVING TABLETS OF CARVEDILOL USING 23 FACTORIAL DESIGN","authors":"Anusha Kusuma, S. KUMAR R.","doi":"10.22159/ijap.2024v16i1.49535","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i1.49535","url":null,"abstract":"Objective: Optimization of carvedilol fast-dissolving tablets through a 23 factorial design employing starch hyaluronate as a new superdisintegrating agent.\u0000Methods: The esterification method was used for producing starch hyaluronate. A direct compression process was used to develop carvedilol tablets utilizing a mix of starch hyaluronate (SH) as a novel superdisintegrant, crospovidone, and sodium starch glycolate. The prepared tablets are analyzed for physical characteristics, drug dissolution, in vivo pharmacokinetic, and stability studies.\u0000Results: New superdisintegrant synthesized was a fine, free-flowing crystalline powder. In the DSC study, starch hyaluronate had no interaction with the drug. NMR and FTIR investigations supported the ester connection between starch and hyaluronic acid. CF2, the optimized formulation, had the shortest disintegration time of 26±2 seconds. The percentage of drugs dissolved in ten minutes from the optimized composition was 93.4±1.32%. The optimized composition achieved peak plasma concentration in a short time and demonstrated higher relative bioavailability for the drug.\u0000Conclusion: A formula containing a 5% concentration of starch hyaluronate was optimized and has a proper potential for application in the formulation of rapidly disintegrating tablets, in addition to improving clinical obedience throughout the efficacious treatment of hypertension.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139448799","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}
引用次数: 0
PREPARATION AND SOLID-STATE CHARACTERIZATION OF KETOPROFEN-SUCCINIC ACID-SACCHARIN CO-CRYSTAL WITH IMPROVED SOLUBILITY 具有更好溶解性的酮洛芬-琥珀酸-糖精共晶体的制备及固态表征
International Journal of Applied Pharmaceutics Pub Date : 2024-01-07 DOI: 10.22159/ijap.2024v16i1.48829
Teguh Imanto, E. R. Wikantyasning, Setyo Nurwaini, Monica Amalia, N. Sambudi, N. Y. Harun
{"title":"PREPARATION AND SOLID-STATE CHARACTERIZATION OF KETOPROFEN-SUCCINIC ACID-SACCHARIN CO-CRYSTAL WITH IMPROVED SOLUBILITY","authors":"Teguh Imanto, E. R. Wikantyasning, Setyo Nurwaini, Monica Amalia, N. Sambudi, N. Y. Harun","doi":"10.22159/ijap.2024v16i1.48829","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i1.48829","url":null,"abstract":"Objective: This study aimed to improve the solubility of Ketoprofen, a non-steroidal anti-inflammatory drug (NSAID) that belongs to the Biopharmaceutical Classification System (BCS) Class II, through co-crystallization using succinic acid and saccharin coformers in a 1:1:1 and 2:1:1 molar ratio.\u0000Methods: The slurry method was utilized to prepare the ketoprofen co-crystals, which were then subjected to various physical-chemical characterization techniques such as melting point determination, dissolution studies, differential scanning calorimetry (DSC), X-ray diffraction (XRD), and Fourier transform infrared (FTIR) spectroscopy.\u0000Results: The results showed that the 1:1:1 molar ratio of ketoprofen-succinic acid-saccharin co-crystal (Formula 1) exhibited higher solubility than the solubility standard of Ketoprofen and the 2:1:1 molar ratio of the co-crystal (Formula 2). The dissolution profile (Q30) of Formula 1, Formula 2, and standard Ketoprofen were 96.73±1.77, 93.09±1.16, and 70.22±4.72, respectively. These findings suggest that co-crystallization with succinic acid and saccharin conformers using the slurry method can significantly enhance the solubility of Ketoprofen.\u0000Conclusion: The 1:1:1 molar ratio of ketoprofen-succinic acid-saccharin co-crystal (Formula 1) was the most effective formulation among the tested samples, demonstrating the highest solubility. This research may provide valuable insights for developing novel drug formulations with improved bioavailability and therapeutic efficacy.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"68 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139449119","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}
引用次数: 1
FORMULATION AND EVALUATION OF TRANSDERMAL PATCHES FROM ELEUTHERINE BULBOSA URB. BULB EXTRACT WITH PLASTICIZER VARIATIONS 榄香脂透皮贴剂的制备与评估鳞茎提取物与增塑剂的变化
International Journal of Applied Pharmaceutics Pub Date : 2024-01-07 DOI: 10.22159/ijap.2024v16i1.46421
Wahyudin Bin Jamaludin, Rahmi Muthia, K. Kartini, Finna Setiawan, Siti Juhrah, Nuril Yulida
{"title":"FORMULATION AND EVALUATION OF TRANSDERMAL PATCHES FROM ELEUTHERINE BULBOSA URB. BULB EXTRACT WITH PLASTICIZER VARIATIONS","authors":"Wahyudin Bin Jamaludin, Rahmi Muthia, K. Kartini, Finna Setiawan, Siti Juhrah, Nuril Yulida","doi":"10.22159/ijap.2024v16i1.46421","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i1.46421","url":null,"abstract":"Objective: This research aimed to develop a transdermal drug delivery system from Eleutherine bulbosa Urb. bulbs as an alternative treatment with minimum side effects compared to other pain medications and increased drug penetration by determining the optimum formula(s) for transdermal patches prepared with varying plasticizer concentrations.\u0000Methods: Eleutherine bulbosa Urb. bulbs were extracted by maceration using 96% ethanol. The extract was formed into transdermal patches using the solvent casting method with six formulations (F1-F6) and different types and concentrations of the plasticizer: polyethylene glycol (PEG) 400 or dibutyl phthalate. The derived patches were then evaluated for their organoleptic properties, homogeneity, weight uniformity, thickness, folding endurance, pH level, moisture content, and acceptability (hedonic scale).\u0000Results: The evaluation of the physical properties found that all patches were dark brown, opaque, smooth-textured, and had a typical odor of the bulb’s ethanol extract and uniform weight and thickness. Other characteristics included pH ranging from 5.0±0.00 to 5.86±0.04 and a moisture content between 1.04±0.04% and 4.13±0.08%. In addition, the folding endurance was 267 times for F1 and >300 times for F2-F6. The acceptability test using the five-point hedonic scale showed different preferences for these formulas.\u0000Conclusion: F6 is the optimum formula for producing transdermal patches with excellent physical properties.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"7 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139448442","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}
引用次数: 0
APTAMERS: NANOMATERIALS AS A POTENTIAL AGENT FOR ANTIVIRAL THERAPEUTIC DRUG DELIVERY DEVELOPMENT: A SYSTEMATIC LITERATURE REVIEW aptamers:作为抗病毒治疗药物输送开发潜在媒介的纳米材料:系统文献综述
International Journal of Applied Pharmaceutics Pub Date : 2024-01-07 DOI: 10.22159/ijap.2024v16i1.48266
M. R. Reddy, S. K. Gubbiyappa, Shaik Harun Rasheed, K. Parameshwar
{"title":"APTAMERS: NANOMATERIALS AS A POTENTIAL AGENT FOR ANTIVIRAL THERAPEUTIC DRUG DELIVERY DEVELOPMENT: A SYSTEMATIC LITERATURE REVIEW","authors":"M. R. Reddy, S. K. Gubbiyappa, Shaik Harun Rasheed, K. Parameshwar","doi":"10.22159/ijap.2024v16i1.48266","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i1.48266","url":null,"abstract":"Chemotherapeutic experts have been utilised to cure a variety of disorders, but their practical application is restricted due to their regrettable selectivity and outrageous fundamental optional effects. Short single-stranded DNA or RNA oligonucleotides known as aptamers are released from randomised libraries and have strong propensity and differentiation towards targets like antibodies as well as characterised structures and ties to targets like proteins. They commonly suppress protein interactions while restricting proteins, which may elicit positive effects like threat. Aptamers have recently demonstrated their amazing promise for use in medicines, biosensors, and bioimaging thanks to a number of advantages, such as minimal immunogenicity, simplicity of giant degree blend, low pack to-bunch collection, genuinely substance modification, and programmability. At any rate, the steady for the most part accomplishment speed of aptamer is far from being brilliant, despite everything needs to overwhelm the gigantic obstruction in propensity, constancy for utilitarian application, explicit illness cell affirmation. The sensible method of controlling the binding execution of aptamers and dealing with their show in the practical application is of great significance and these single-abandoned DNA or RNA aptamers could outline with astoundingly poisonous chemotherapy drugs, hurts, strong RNAs or different particles as novel aptamer-drug structures, which are prepared to do endlessly out working on the obliging plentifulness and decreasing the critical danger of solutions and have unprecedented possible in living spaces for appointed ailment treatment. In this survey, we have extensively covered and summarised the ongoing improvements in the aptamer-drug structure philosophy for designated drug transport in the assessment methodologies of aptamers for unambiguous disease biomarkers. A modified strategy utilising aptamers could be a reliable system for quick and precise advancement of biopharmaceutics for use in infection-related treatment, especially in light of the enormous advances in modernised thinking for protein and RNA structure conjectures. Additionally, the likelihood of future conception is also summarised.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"26 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139448482","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}
引用次数: 0
VIRTUAL SCREENING OF FDA-APPROVED DRUGS BY MOLECULAR DOCKING AND DYNAMICS SIMULATION TO RECOGNIZE POTENTIAL INHIBITORS AGAINST MYCOBACTERIUM TUBERCULOSIS ENOYL-ACYL CARRIER PROTEIN REDUCTASE ENZYME 通过分子对接和动力学模拟对 FDA 批准的药物进行虚拟筛选,以识别针对结核分枝杆菌烯酰-酰载体蛋白还原酶的潜在抑制剂
International Journal of Applied Pharmaceutics Pub Date : 2024-01-07 DOI: 10.22159/ijap.2024v16i1.49471
H. Odhar, Ahmed Fadhil Hashim, S. Ahjel, S. Humadi
{"title":"VIRTUAL SCREENING OF FDA-APPROVED DRUGS BY MOLECULAR DOCKING AND DYNAMICS SIMULATION TO RECOGNIZE POTENTIAL INHIBITORS AGAINST MYCOBACTERIUM TUBERCULOSIS ENOYL-ACYL CARRIER PROTEIN REDUCTASE ENZYME","authors":"H. Odhar, Ahmed Fadhil Hashim, S. Ahjel, S. Humadi","doi":"10.22159/ijap.2024v16i1.49471","DOIUrl":"https://doi.org/10.22159/ijap.2024v16i1.49471","url":null,"abstract":"Objective: This in silico study is aimed at identification of new possible inhibitors against Mycobacterium tuberculosis InhA enzyme by screening a library of FDA-approved drugs.\u0000Methods: In this in silico study, a library of FDA-approved drugs was screened by molecular docking against the monomer of enoyl-acyl carrier protein reductase to recognize potential inhibitors. Then, those best drugs with minimum docking energy were subjected to molecular dynamics simulation.\u0000Results: Out of the top ten docking hits, only revefenacin was able to maintain the closet proximity to InhA enzyme binding pocket during the two rounds of dynamics simulation. Analysis of molecular dynamics (MD) simulation data indicated that the antimuscarinic drug revefenacin has a ligand movement Root-Mean-Square Deviation (RMSD) that didn’t exceed 4 Angstrom. Also, in this MD study, revefenacin has a superior binding energy of -35.59 Kcal/mol as compared to -13.88 Kcal/mol for the other hit ergotamine. These favorable MD simulation records for revefenacin can be explained by its ability to continuously interact with enzyme binding pocket by two hydrogen bonds.\u0000Conclusion: We report that the antimuscarinic drug revefenacin may have the potential to inhibit the enoyl-acyl carrier protein reductase for Mycobacterium tuberculosis. However, these preliminary results must be further evaluated by in vitro and in vivo studies.","PeriodicalId":13737,"journal":{"name":"International Journal of Applied Pharmaceutics","volume":"25 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139448596","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}
引用次数: 0
THE POTENTIAL EFFECT OF APORPHINE ALKALOIDS FROM NELUMBO NUCIFERA GAERTN. AS ANTI-BREAST CANCER BASED ON NETWORK PHARMACOLOGY AND MOLECULAR DOCKING 基于网络药理学和分子对接的罂粟碱抗乳腺癌的潜在作用研究基于网络药理学和分子对接的抗乳腺癌潜在作用
International Journal of Applied Pharmaceutics Pub Date : 2024-01-07 DOI: 10.22159/ijap.2024v16i1.49171
Adrian, Muhammad Fauzan Lubis, R. A. Syahputra, Ririn Astyka, S. Sumaiyah, Muhammad Andika, Yudha Harahap, Zahratul Aini, Muhammad Fauzan Lubis
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