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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...
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...
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...
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 ...
Kinetics of Vinyl Radical with Chlorine Molecules, A Theoretical Study
Different compounds are created when chlorine molecules and vinyl radicals react. Over the lowest doublet potential energy...
Zero-Valent Iron Nanoparticles (NZVI) Supported by Zeolite Clinoptilolite-Supported for Removal of Cu(II) Ions by Adsorption: A Optimization Study by Response Surface Methodology (RSM)
In this study, nanoscale zero-valent iron supported onto Zeolite Clinoptilolite (NZVI/Zeolite) was synthesized from a faci...
Synthesis of Reduced Graphene Oxide/Hexagonal Boron Nitride Nanocomposite as Efficient Hydrogen-Storage Medium for Fuel Cell Applications
In this present research, reduced graphene oxide (RGO) and hexagonal boron nitride (h-BN) nanoparticles decorated RGO shee...
Structural, Optical, and Magnetic Studies of Palladium (Pd) Doped Cerium Oxide (CeO2) Nano Particles
In this study, an innovative method is used in the synthesis of Pd-doped CeO2 nanoparticles through co-precipitation, with...
Mechano-Optical Study of the Deformation of Polymer Films
This article explores the insights provided by infrared (IR) spectroscopy into the optical properties and surface morpholo...
Synthesis of Zinc Oxide Nanoparticles by Citrus Limon as an Effective Photoanode for Dye-Sensitized Solar Cells
ZnO nanoparticles are prepared with lime juice by the green, facile solution combustion method and act as a photoanode for...
Industrial By-Products as Potentially Economic and Promising Adsorbents for Removing Dyes from Effluents: A Review Study
Exposure to pigment waste effluents is important because a little amount of dyes in poisonous water is visible and has rui...
Investigating the Influence of Alkali over Morphology, Functional Groups, and Physical and Mechanical Properties of Fiber obtained from Cordia Dichotoma (Gum Berry)
Natural fiber is typically derived from plants that exhibit low density, light weight, and abundant availability, along wi...
Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment
Cancer is the second most lethal disease worldwide after cardiovascular disease. Discovering and developing new drugs and ...
The Effect of Alyssum Floribundum Boiss. & Balansa (Brassicaceae) Leaves Extract on the Corrosion of Mild Steel in an Acidic Medium
In this study, the inhibition effect of Alyssum floribundum Boiss. & Balansa on the corrosion of mild steel was examin...
In Silico Studies on the Molecular Geometry, FMO, Mulliken Charges, MESP, ADME and Molecular Docking Prediction of Pyrogallol Carboxaldehydes as Potential Anti-tumour Agents
In this study, quantum chemical computational calculations were performed on the electronic structure of pyrogallol carbox...
Discovery of Eugenol-derived Drug Candidates for the Treatment of COVID-19 by Applying Molecular Docking, Molecular Dynamics, and Pharmacokinetic Analysis
Given the pandemic of COVID-19, the new generation of coronavirus noted SARS-CoV-2 still remains a global health threat to...
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