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 …
Integrating simulated and experimental studies on novel single crystal bis (guanidininium) n-carboxylatephenylalanine towards enhanced antitumor effect
A Zochedh, A Shunmuganarayanan, S Ansar… - Journal of Molecular …, 2025 - Elsevier
A novel organic crystal bis (guanidininium) n-carboxylatephenylalanine (GUPA) was
synthesized and X-ray diffraction outcomes exposed P2 1, triclinic space group with cell …
synthesized and X-ray diffraction outcomes exposed P2 1, triclinic space group with cell …
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 …
Solid state synthesis of zwitterionic cocrystal 5-fluorouracil L-phenylalanine explicated via structural, spectroscopy, quantum chemicals, Hirshfeld and docking analysis
J Karuppasamy, A Zochedh… - Journal of Molecular …, 2024 - Elsevier
The single crystal 5-Fluorouracil l-phenylalanine (5FUPA) was synthesized using solid state
technique and crystallized at room temperature using the slow evaporation method. The …
technique and crystallized at room temperature using the slow evaporation method. The …
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 …
Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and …
Combining FDA‐approved medications may increase biological activity by simultaneously
targeting many protein mechanisms while being less toxic. Gemcitabine and docetaxel …
targeting many protein mechanisms while being less toxic. Gemcitabine and docetaxel …
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 and molecular docking research on the effects of lichen metabolites
Breast cancer remains a significant public health problem worldwide and requires the
investigation of new treatment methods. Lichens, symbiotic organisms rich in bioactive …
investigation of new treatment methods. Lichens, symbiotic organisms rich in bioactive …
Beryllium Oxide (Be12O12) as a Nanocarrier for Cisplatin Anticancer Drug and Some of Its Analogs: A DFT Investigation
The potential of beryllium oxide (Be 12 O 12) nanocarrier to adsorb Cisplatin (cisPtCl 2)
anticancer drug and some of its analogs (cisPtBr 2 and cisPtI 2) was comparatively …
anticancer drug and some of its analogs (cisPtBr 2 and cisPtI 2) was comparatively …