Theoretical Investigation of Mitomycin Derivatives as Dual Inhibitors of HER2 and ER-α: Prospects for Novel Breast Cancer Treatment Strategies

Elhafnaoui LANEZ — Sun, 25 Jan 2026 00:00:00 +0000

Background: Breast cancer remains one of the most prevalent and challenging malignancies worldwide, largely due to its high heterogeneity and the development of resistance to conventional therapeutic agents. Mitomycin, a potent antitumor antibiotic, has demonstrated clinical efficacy; however, its therapeutic application is often restricted by systemic toxicity and emerging drug resistance.

Objective: This study aims to design and evaluate novel Mitomycin derivatives with optimized pharmacokinetic properties and enhanced binding affinities toward critical molecular targets associated with breast cancer, utilizing a range of advanced in silico approaches.

Methods: A library of Mitomycin derivatives was computationally designed and assessed for their pharmacokinetic and toxicity profiles using SwissADME and ProTox-II platforms. Molecular docking studies were conducted with Schrödinger Maestro to predict the binding interactions of the compounds with breast cancer-relevant proteins. The top-performing analogues were subsequently subjected to 100-nanosecond molecular dynamics (MD) simulations via Desmond to evaluate the dynamic stability of the ligand-protein complexes under simulated physiological conditions.

Results: Several designed compounds exhibited promising ADMET profiles alongside strong binding affinities against the selected breast cancer targets. Notably, Mitomycin-3 and Mitomycin-8 achieved the most favorable docking scores and demonstrated high stability during MD simulations, maintaining root-mean-square deviation (RMSD) values below 2.5 Å and displaying minimal structural fluctuations throughout the simulation period.

Conclusion: The results underscore Mitomycin-3 and Mitomycin-8 as promising therapeutic candidates with improved pharmacokinetic characteristics and stable interactions with key breast cancer targets, supporting their potential development as more effective agents for breast cancer treatment.

Morpho-molecular identification of fungi associated with nutmeg (Myristica fragrans h.) seeds

Ikechi-Nwogu Gloria — Sun, 25 Jan 2026 00:00:00 +0000

Nutmeg is a spice made from the seeds of an evergreen tree Myristica fragrans. Nutmeg has rich health benefits such as the ability to relieve pain, strengthen cognitive function, detoxify the body, enhance skin appearance and slow aging process, improve dental conditions, stimulate digestion and relieves bloating, diarrhea, indigestion and constipation and also improves sleep by decreasing activity of stress-related enzymes. It has been noted that the conventional way of storing nutmeg seeds is insufficient to stop fungi from growing on them, even though they only live for two to four years. The common fungal infections causing nutmeg seed post-harvest degradation were isolated and identified through a study. The nutmeg seeds were obtained in Choba Market located in Obio/Akpor Local Government Area of Rivers State. Fungal isolates were collected and morphologically identified. The DNA of the most common fungal isolate, NS-2A was molecularly characterized using Internal Transcribed Spacer 1 and 4 (ITS-1F and 4R) molecular markers. Aspergillus niger was identified as the NS-2A isolate by morphological examinations. The isolates' DNA had a molecular weight of over 500 base pairs. The isolates' DNA sequences showed 99% similar to Aspergillus niger based on sequence similarity. These findings showed that Aspergillus niger is the causal fungal pathogen of post-harvest rot of nutmeg. Phylogenetic tree was constructed to access the relationship between the isolates obtained from this study. This study has provided information on some of the fungal organisms harboured in nutmeg. It is anticipated that this result will provide information for disease control approach for alleviating the post-harvest losses of nutmeg caused by Aspergillus niger and provide a foundation for further study of possible harm of consuming diseased nutmeg.

Algerian Journal of Biosciences

Theoretical Investigation of Mitomycin Derivatives as Dual Inhibitors of HER2 and ER-α: Prospects for Novel Breast Cancer Treatment Strategies

Morpho-molecular identification of fungi associated with nutmeg (Myristica fragrans h.) seeds