Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer

K Arumugam, K Chandran, A Zochedh… - … Journal of Quantum …, 2024 - Wiley Online Library
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 …

Combinatory Effect of Gemcitabine and 5‐Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer

S Sukumaran, A Zochedh, K Chandran… - … Journal of Quantum …, 2024 - Wiley Online Library
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) …

Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson's disease

M Priya, A Zochedh, YS Mohan, K Chandran… - In Silico …, 2024 - Springer
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 …

Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy

K Arumugam, A Zochedh, K Chandran… - … Journal of Quantum …, 2024 - Wiley Online Library
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 …

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) …

Prediction of ESR1 Network and Molecular Modeling Analysis of Bioactive Molecules from Ficus microcarpa Targeting ER-alpha for Breast Cancer Therapy

K Chandran, A Zochedh, R Rawat, V Eyupoglu… - Chemistry Africa, 2025 - Springer
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 …

DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2, 2, 5‐Trimethyl‐1, 3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer …

JS kumar, N Karthik, S Sumathi… - … Journal of Quantum …, 2024 - Wiley Online Library
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 …

Functionalization of ZIF-8 Nanoparticles for Efficient Delivery of 4-Aminoantipyrine and Apoptosis Induction in Breast Cancer Cells

A Zochedh, K Chandran, K Arumugam, BA Al-Asbahi… - Chemistry Africa, 2024 - Springer
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 …

Screening of Bioactive Phytochemicals from Abutilon Theophrasti and Molecular Simulation Studies of Myricetin Targeting TGF-β Against Gastric Cancer

YS Mohan, A Zochedh, NK Muthupandi, K Chandran… - Chemistry Africa, 2025 - Springer
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 …

Naringenin-loaded pHEMA cryogel membrane: preparation, characterization, antibacterial activity and in silico studies

M Yildirim, K Dogan, A Necip, M Cimentepe - Chemical Papers, 2025 - Springer
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 …