Ad-Dawaa' Journal of Pharmaceutical Sciences

Aaptamine Enhanced Doxorubicin Activity on B-Cell Lymphoma 2 (Bcl-2): A Multi-Structural Molecular Docking Study

2024-11-13T07:00:17+00:00

Doxorubicin, a widely used chemotherapeutic agent, targets Bcl-2, but its efficacy can be limited by drug resistance. Its combination with natural derived compound can be a therapeutic approach to overcome this problem. This study aimed to investigate the molecular interactions and binding affinities of aaptamine and doxorubicin with Bcl-2 using molecular docking simulations, and to evaluate the potential synergistic effects of their combination. Molecular docking studies were performed to predict the binding modes and affinities of aaptamine and doxorubicin along with their combination to Bcl-2. Molecular docking simulation results showed that aaptamine binds to the BH3 binding groove of Bcl-2, forming key interactions with residues like Asp70, Tyr67, Phe112 and Glu111. Aaptamine stabilized the binding of doxorubicin to Bcl-2 through hydrophobic bonding and van der Waals interactions, resulting in enhanced binding affinity. The combination of aaptamine and doxorubicin exhibits synergistic anticancer effects by enhancing the binding affinity of doxorubicin to Bcl-2. Molecular docking simulations provided insights into the stabilizing interactions between aaptamine, doxorubicin, and Bcl-2, suggesting a potential strategy for overcoming Bcl-2-mediated drug resistance in cancer. However, further in vitro investigation is needed to be implemented.

Comparative Analysis of the Autodock 4.2 and Autodock Vina Methods in Predicting Thiazolidinedione Interactions with PPARG Receptor

2024-07-31T12:34:01+00:00

Introduction: Molecular docking simulation is an in silico method that plays a role in drug discovery and analyzing drug interactions with receptors. The method using Autodock 4.2 and Autodock Vina is widely used in molecular docking simulations, especially for analyzing interactions that occur between ligands and receptors. Aims: This study was aims to compare the Autodock 4.2 and Autodock Vina methods in simulating the docking of thiazolidinedione against PPARG in terms of bond energy and type of interaction parameters. Methods: The method used in this research was molecular docking simulation using Autodock 4.2 and Autodock Vina. The two methods compared the interaction results and binding affinity scores in the thiazolidinedione group against PPARG. Result: The results of this study show that the interactions using the Autodock 4.2 and Autodock Vina methods have similar amino acids that are bound and the same active site. The binding affinity score also shows that the best are troglitazone, pioglitazone, native ligand and rosiglitazone. Conclusion: Based on the results of this study, it shows that molecular docking simulations using the Autodock 4.2 and Autodock Vina methods thiazolidinedione with PPARG have similar docking score patterns and almost the same types of interactions.

Formulation and Characterization of Edible Film with Concentration Various of Sodium Carboxymethyl Cellulose from Kepok Banana (Musa paradisiaca L.) Bark and Plasticizer

2024-08-14T07:34:13+00:00

Introduction: Bark of kepok banana (Musa paradisiaca L.) contains high cellulose that can be synthesized into sodium carboxymethyl cellulose (Na-CMC). Na-CMC can be used as a raw material for the preparation of edible film. Aims: The purpose of this study was to determine the concentration of sodium carboxymethyl cellulose from kepok banana bark combine with plasticizer to produce edible films with good characteristics and quality. Methodology: Edible films were made with varying concentrations of 6%, 10%, and 14% Na-CMC; 4% glycerol and 9% sorbitol as plasticizer. Edible films were made using casting method and characterized including organoleptic test, thickness, pH, water absorption, elongation, and tensile strength. Result: Edible film made is in the form of thin layer, transparent white in color, and odorless; thickness 0,10±0,01-0,38±0,01 mm; pH 7,1±0,08-7,7±0,04; moisture content 35,47-91,97%; elongation 16,33±3,66-53,29±6,13%; and tensile strength 0,0528±0,00-3,9871±0,04 MPa.. Conclusion: Different concentrations of Na-CMC and plasticizer affect the characteristics produced. The best result based on Japanese Industrial Standard (JIS) is formula F5 with 10% Na-CMC concentration and 9% sorbitol as plasticizer

Comparison of L-Ascorbic Acid Content of Red Dragon Fruit (Hylocereus lemairei (Hook.) Britton & Rose) Based on the Level Maturity

2024-11-13T07:09:14+00:00

Introdiction: Red dragon fruit (Hylocereus lemairei (Hook.) Britton & Rose) It has abundant antioxidant content that is able to suppress oxidative stress from free radicals. One of them is vitamin C (L-ascorbic acid is an important molecule in plants and animals that functions as a cofactor of various enzymes. This compound is most abundant in fruits, but the level is affected by the level of ripeness of the fruit. Aims: This study also aims to determine the difference in vitamin C levels of red dragon fruit at different levels of ripeness, namely raw, half-ripe, and ripe.. Result: The analysis used includes qualitative and quantitative using UV-Vis spectrophotometer. The qualitative analysis used three tests, treatment I used FeSO4 5% and NaOH 10%, treatment II with iodine 10%, treatment III used KMnO4 as an oxidizer. All qualitative tests on red dragon fruit from all maturity levels showed positive results with vitamin C content. while quantitative analysis of vitamin C levels showed different levels ranging from raw, half-ripe, and ripe with each value of 0.7112 mg/5g; 0.5380 mg/5g; and 0.3410 mg/5g. Conclusion: These results showed that there was a decrease in vitamin C levels with the increasing level of fruit ripeness

Integrating The Network Pharmacology and Molecular Docking to Uncover The Potential Mechanism Of Rutin In Fighting Diabetes Mellitus

2024-11-13T06:21:40+00:00

Introduction: Rutin is a flavonol glycoside that is known to have blood sugar reducing activity. However, its molecular mechanism in reducing blood sugar level remains unclear. This study was employed to elucidate the pharmacological mechanism of rutin as antidiabetic agent. Methods: Potential target of rutin was screened in relevant databases to construct a compound-target network. Network pharmacology was utilized to identify targets associated with disease, gene ontology and KEGG pathways and confirmed its potential binding affinity using Autodock 4.2 assisted by ADT interface. Result: The result highlighted mTor, PIK3R1, and NFKB1R as a potential target of Rutin through network pharmacology. This target involved in the insulin signaling pathways, insulin resistance, type 2 diabetes mellitus, B receptor signaling pathways, AGE-RAGE signaling pathway in diabetic complications and pancreatic cancer. All docking protocols were valid with RMSD value for TNF-a, NF-KB, PI3K were 0.72 Å, 0.67 Å, and 0.54 Å, respectively. The molecular docking has confirmed the potential mechanism of rutin as antidiabetic agent by stably bound with these proteins with estimated free binding energy values of -8.54 kcal/mol (NF-KB), -8.01 kcal/mol (PI3K), and -6.22 kcal/mol (TNF-a). Conclusion: The study has given insight into the molecular mechanism of rutin in the management of DM by stably bound with NF-KB, TNF-a, and PI3K. However, further laboratory experimental research is needed, particularly in vitro and in vivo assay

Formulation of Emulsion with a Combination of Microalgae Chlorella sp. with Gourami Fish Oil (Osphronemus gouramy L.)

2024-08-06T15:28:29+00:00

Introduction:. Chlorella sp. is a type of microalgae that has high nutritional value and is often cultivated for various purposes such as medicines or supplements. One of the efforts that can be made to optimize the benefits of Chlorella sp. microalgae with a combination of gourami fish oil formulated in an emulsion reparation. Aims: determine the best formula and physical stability of Chlorella sp. microalgae emulsion with gourami fish oil. Method: making emulsion with varying concentrations of Chlorella sp. microalgae with gourami fish oil (F1= 1:1, F2= 2:1, and F3=3:1). The physical preparation stability test will be carried out such as organoleptic test, homogeneity, pH, viscosity, emulsion type and stability. Results: all three formulas met the requirements for physical evaluation of emulsion preparations, only in the stability test there was separation at F3 (3:1). The type of emulsion produced is oil in water (O/W). Conclusion: the best formula according to the test results is F1 & F2.