SEP 7, 2026 · JOURNAL ARTICLE
Computer-aided drug design of quinoxaline based selective oestrogen receptor α modulators for breast cancer therapy: molecular docking, MD simulation, MM-PBSA and ADME/T analysis
Sar and Qsar in Environmental Research
Computer-aided drug design study identifying candidate compounds through virtual screening and molecular modelling; no experimental validation, synthesis, or biological testing reported.
Reported
MD simulation duration300 ns
MM-PBSA binding free energy (LIG3)ΔG = −34.15 kcal/mol