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Thermodynamic Properties of Sulfasalazine in Binary Aqueous Mixtures of Polyethylene Glycol 600 and 1,2-Propanediol: Computational Modeling and Solubilization
This work aimed to study the temperature dependant solubility of sulfasalazine (Sulf) in binary solutions of polyethylene ...
Structural and Functional Insights into Fungal Uricases: A Computational Approach
Gout is a prevalent rheumatic disorder arising from elevated uric acid levels in the bloodstream, a condition known as hyp...
Computational Insights into HVA/β-CD Inclusion Complexes: Thermodynamics, Structural Analysis, and NMR Correlations
This study employed advanced computational methods, including semi-empirical parametric method 3 (PM3) and density functio...
Estimation of the Binding Affinities of Glycogen Phosphorylase Inhibitors by Molecular Docking to Support the Treatment of Type 2 Diabetes
In the current landscape of drug discovery, various docking programs for virtual database screening significantly reduce c...
Computational insights into HVA/β-CD Inclusion complexes: Thermodynamics, structural analysis, and NMR correlations
This study employed advanced computational methods, including semi-empirical parametric method 3 (PM3) and density functio...
Study of the anticancer potential of cannabidiol using computational methods
In this work, molecular docking was performed to evaluate the anticancer activities of cannabidiol on various targeted pro...
Molecular Docking and Molecular Dynamics Simulations of Bendamustine Functionalized Al/B-N/P Nanocages as Potential Inhibitors of Cellular Tumor Antigen
Drug delivery based on nanocages is helpful in nanomedicine with the minimum side effects and targeting drugs in the cance...
Band Gap Engineering of TiO2 Anatase through Cobalt and Nitrogen Co-doping: A Periodic Hybrid-DFT Study
Nowadays photocatalysts are widely used to degrade industrial and waste by-products. Among different catalysts, anatase is...
Docking Simulations and Molecular Dynamics of Bendamustine Functionalized Al/B-N/P Nanocages as Potential Inhibitors of Cellular Tumour Antigen
Drug delivery based on nanocages is helpful in nanomedicine with the minimum side effects and targeting drugs in the cance...
Structural, optical, and luminescent studies of Vanadyl doped Strontium Tin Phosphate by solid state reaction method
VO2+ doped SrSn(PO4)2 nanopowder was prepared by solid state reaction method. The obtained nanopowder was studied using XR...
Computation of Isobaric Vapor-Liquid Equilibrium (VLE) Data of Methyl Tert-Butyl Ether (MTBE) + Acetic Acid (AA) System
The chemical and biological pathways for acetic acid production involve the separation of acetic acid from water. Azeotrop...
A spectroscopic and molecular docking study on the Interaction of 2ʹ-hydroxyflavanone with bovine serum albumin
Flavonoids have a broad area of anatomical interest and as such, it is vital to understand their association behaviour wit...
In Silico Approach for Developing New Anti-Tuberculosis Drug Candidates: 3D-QSAR, Molecular Docking and ADME Studies of Pretomanid Derivatives
Tuberculosis (TB) is one of the top ten causes of mortality worldwide, necessitating the discovery of new molecules with p...
Exploring Phase Behavior and Thermodynamic Modeling of Ternary System Water + Lactic Acid + Propylene Carbonate at Different Temperatures
This study presents experimental measurements of tie-line and solubility points for the ternary mixtures (water + lactic a...
Exploring the Interactions of Natural Flavonoids with COX-2: Insights from Molecular Docking, DFT Analysis, and ADME Calculations
This comprehensive study delves into the inhibitory properties of various natural flavonoids against cyclooxygenase-2 (COX...
Computation of Isobaric Vapour-Liquid Equilibrium (VLE) Data of Methyl tert-butyl ether (MTBE) + Acetic acid (AA) System
The chemical and biological pathways for acetic acid production involve the separation of acetic acid from water. Azeotrop...
First-Principles Investigation of Structural Stability, Electronic, and Optical Properties of V, Y-Doped, and (V, Y)-Codoped Monoclinic ZrO2
To enhance the electrical and optical properties of zirconium dioxide for industrial applications, we conducted a study in...
Phytochemical Profiling, GC-MS Analysis, In-vitro, and In-silico Aldose Reductase Activity of Coccinia Indica (L.) Fruit Extract: A Step Towards the Management of Hyperglycemia
Coccinia Indica (L.) fruit (CIFs) is a mounting, herbaceous, branching latitude vascular domestic plant in Asia, including...
QSAR Modeling and Molecular Docking Studies of 3,5-Disubstituted Indole Derivatives as Pim1 Inhibitors for Combating Hematological Cancer
Cancer has become a global health concern, with escalating mortality rates in the 21st century, leading the World Health O...
Durable Polylactic Acid (PLA)-Based Sustainable Blends and Naringin: Recent Developments, Challenges, and their Properies and Applications
Photostabilizing polymeric materials is vital in safeguarding against aging and ultraviolet (UV) irradiation. Consequently...
Theoretical and Experimental Investigations for Identification of Anaphylactic Lymphoma Kinase inhibitors
The ALK tyrosine kinase receptor is a promising target in lung cancer. To estimate ALK-TK inhibitory activity, we used QSA...
Discovery of a Potential Inhibitor Against Lung Cancer: Computational Approaches and Molecular Dynamics Study
The present study has been conducted to discover a new inhibitor against lung cancer. A large database comprising more tha...
Solubility of Pharmaceutical Compounds in Organic Solvents Using Artificial Nural Network and Correlation Model
In their earlier research, the authors explored the correlation of solid-liquid solubility using an updated semi-theoretic...
Solubility and Thermodynamics of Clonazepam in (1-Propanol/2-Propanol) and Water Binary Solvent Mixtures at (293.15 to 313.15) K
In this study, the solubility of clonazepam (CZP) in binary solvent mixtures of (1-propanol + water) and (2-propanol + wat...
Liquid Membrane-based Extraction of Arsenic: Part 2-Optimization through Statistical and Machine Learning Approach
This paper is a continuation of the work presented in Part 1 of this series. The aim of this Part 2 is to find optimal ope...
Inhibiting Performance of Rivaroxaban Against Corrosion of Mild Steel in 1.0 M HCl Solution
Before being used in a variety of sectors, steel is often cleaned using acidic solutions. The steel corrosion rises as a r...
Photoluminescence Studies on Eu3+ Activated Li4Zn(PO4)2 Phosphors
The combustion technique was used to successfully prepare new Li4Zn(PO4)2:Eu3+ orange-red phosphors. A detailed descriptio...
Liquid Membrane-based Extraction of Arsenic: Part 1 - Experimental Study and Mathematical Modelling
This work focuses on the liquid membrane based extractive removal of arsenic from water. The entire work has been divided ...
Elimination of Turbidity from a Maghnite Suspension by Coagulation/Flocculation Using a Copolymer Modified from N-vinyl Imidazole
In this work, N-vinyl imidazole (NVI) and glycidyl methacrylate (GMA) were combined to create Poly(NVI-GMA). The synthesis...
Removal of Methylene Blue Dye from an Aqueous Solution by an Adsorption Technique Using Sulfonated Polystyrene as Three Low-cost Adsorbents
In this study, three alternative techniques were used to recycle expanded polystyrene waste (WPS). Sulfonated polystyrene ...
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