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Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer
This study's primary goal is to perform density functional theory and molecular docking
simulation to determine decanal's structural stability and biological activity against proteins …
simulation to determine decanal's structural stability and biological activity against proteins …
Combinatory Effect of Gemcitabine and 5‐Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer
Co‐delivering FDA‐approved drugs can be less harmful and boost biological activity by
targeting different protein mechanism at same time. Gemcitabine and 5‐Fluorouracil (GE5F) …
targeting different protein mechanism at same time. Gemcitabine and 5‐Fluorouracil (GE5F) …
Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson's disease
Parkinson's disease, a neurodegenerative disorder, is quickly progressing and accounts for
15% of dementia cases. Parkinson's disease is the second most frequent form of neuronal …
15% of dementia cases. Parkinson's disease is the second most frequent form of neuronal …
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy
Breast cancer is a leading cause of cancer‐related morbidity and mortality among women
globally. It arises from the abnormal proliferation of cells within breast tissue and can …
globally. It arises from the abnormal proliferation of cells within breast tissue and can …
Synthesis, characterization, in silico and in vitro assessment of 2-aminopyridine nicotinamide cocrystal as a new agent for breast cancer therapy
A Zochedh, K Reni, A Shunmuganarayanan… - Journal of Molecular …, 2025 - Elsevier
Breast cancer is the leading cause of cancer-related death among women globally, in spite
of major advances in diagnosis and treatment. 2-Aminopyridine Nicotinamide (2APNA) …
of major advances in diagnosis and treatment. 2-Aminopyridine Nicotinamide (2APNA) …
Prediction of ESR1 Network and Molecular Modeling Analysis of Bioactive Molecules from Ficus microcarpa Targeting ER-alpha for Breast Cancer Therapy
Ficus microcarpa L. f. is a common tree found in India, as well as South, Southeast, and East
Asia, and is known locally as Kallichi maram (Tamil). The major phytochemicals from F …
Asia, and is known locally as Kallichi maram (Tamil). The major phytochemicals from F …
DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2, 2, 5‐Trimethyl‐1, 3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer …
ABSTRACT The 2, 2, 5‐trimethyl‐1, 3‐dioxane‐5‐carboxylic acid (TDCA) using both
theoretical and experimental methods have been studied. The sample has been subjected …
theoretical and experimental methods have been studied. The sample has been subjected …
Functionalization of ZIF-8 Nanoparticles for Efficient Delivery of 4-Aminoantipyrine and Apoptosis Induction in Breast Cancer Cells
In the current study, a bioactive molecule 4-aminoantipyrine (4AAP) was enfolded with a
metal oxide framework known as the Zeolite imidazole framework (ZIF-8) for efficient drug …
metal oxide framework known as the Zeolite imidazole framework (ZIF-8) for efficient drug …
Screening of Bioactive Phytochemicals from Abutilon Theophrasti and Molecular Simulation Studies of Myricetin Targeting TGF-β Against Gastric Cancer
The contemporary work used in silico procedures to screen Abutilon theophrasti for effective
anticancer compounds that may be further explored for the treatment of gastric cancer. The …
anticancer compounds that may be further explored for the treatment of gastric cancer. The …
Naringenin-loaded pHEMA cryogel membrane: preparation, characterization, antibacterial activity and in silico studies
Abstract Poly (2-Hydroxyethyl Methacrylate)(pHEMA) is a cheap biocompatible polymer. It is
used in many studies as drug carrier systems, including nanoparticle hydrogels and …
used in many studies as drug carrier systems, including nanoparticle hydrogels and …