Reactive oxygen species (ROS) are chemically reactive molecules that contain oxygen, such as superoxide anion (O₂⁻), hydrogen peroxide (H₂O₂), and hydroxyl radicals (•OH). They are natural byproducts of cellular metabolism but can cause oxidative damage to biomolecules when present in excess, contributing to various diseases and influencing drug efficacy and toxicity.
Importance in Computational Drug Discovery:
- Guides the design of antioxidants and drugs targeting oxidative stress-related diseases (e.g., cancer, neurodegeneration).
- Informs the prediction and mitigation of drug-induced oxidative toxicity and side effects.
- Supports the identification of compounds that modulate ROS production or scavenging pathways.
- Enables virtual screening and molecular modeling of ROS-generating enzymes or antioxidant targets.
- Facilitates the study of redox biology and the impact of ROS on drug metabolism and cellular signaling.
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