In Silico Exploration of Anthraquinone: Pharmacokinetic Profiling and Therapeutic Potential against Diabetes-Associated Targets

Westernization, unhealthy and sedentary lifestyles, bad eating habits, exposure to hazardous chemicals, and environmental pollution have all paved the way for human society to be prey for all metabolic diseases/disorders. Among these, diabetes mellitus stands out as a major health concern, intricately linked with oxidative stress, chronic inflammation, cancer progression, and heightened vulnerability to microbial infections. In spite of a number of medical approaches and therapies evolving over the years, therapeutic potentials with lesser or negligible side effects are the need of the hour. A phytotherapy-related approach could provide this need and hence plant-based drug metabolites are gaining attention these days. One such compound is Anthraquinones, which are bioactive organic substances, and active ingredients in pharmaceuticals, particularly Chinese medicine. In the present study, the natural compound Anthraquinone has been explored for its drug likeliness, interaction and binding affinity towards various target proteins involved in diabetic mellitus including oxidative stress, inflammation, cancer, and secondary microbial pathogenesis. Our finding showed that the compound adhere to drug like properties and better binding affinity towards antioxidant enzymes, pro-apoptotic protein, Cyclooxygenase (COX) Enzymes, as well as effective for fungal pathogen target. Subsequent exploitation of the compound through experimental studies will provide insights for this compound to be developed into an effective drug in the prevention of these diseases.