Molecular insights from structural dynamics of HER2-inhibitor complexes pave the way for new breast cancer drugs.

The human epidermal growth factor receptor 2 (HER2) is closely associated with the development and progression of breast cancer, making it a critical target for therapeutic interventions. In this study, we employed a comprehensive computational drug discovery strategy to identify potential inhibitors of HER2. Our approach combined virtual screening, re-docking procedures, molecular dynamics (MD) simulations, and free energy landscape analysis using principal component analysis (PCA).

Genomic and computational-aided integrative drug repositioning strategy for EGFR and ROS1 mutated NSCLC.

Non-small cell lung cancer (NSCLC) has been marked as the major cause of death in lung cancer patients. Due to tumor heterogeneity, mutation burden, and emerging resistance against the available therapies in NSCLC, it has been posing potential challenges in the therapy development. Hence, identification of cancer-driving mutations and their effective inhibition have been advocated as a potential approach in NSCLC treatment.

Unveiling the antiviral potential of Plant compounds from the Meliaceae family against the Zika virus through QSAR modeling and MD simulation analysis.

Zika virus (ZIKV) is a flavivirus transmitted by mosquitoes, causing neurological disorders and congenital malformations. RNA-dependent RNA polymerase (RdRp) is one of its essential enzymes and a promising drug target for antiviral therapy due to its involvement in the growth and multiplication of the virus. In this study, we conducted a QSAR-based chemical library screening from the Meliaceae family to identify potential RdRp inhibitors.