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- Researchers globally have discovered that both red and green peppers are extremely rich in bioactive phytoconstituents with pharmacological properties. These metabolites are associated with critical physiological functions, including anticancer and health-promoting effects. However, due to insufficient clinical evidence or lack of standardized studies, there are no recommendations regarding their use and dosage. We investigated the potential therapeutic effects of Capsicum chinense flesh as an inhibitor of the androgen receptor through computational studies. To explore potential novel antitumor markers from Capsicum chinense flesh, we employed in silico docking, molecular dynamics simulations, and principal component analysis. Our results consistently demonstrated significant binding across all the receptor models tested, with the potential candidate (Delphinidin) emerged as a promising candidate. This study offers valuable insights into a robust pharmacological approach that could aid in identifying targets with investigative roles in tumor development and provide potential therapeutic options for managing tumors and associated challenges.
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- Diabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. It provides innovative methods that can speed up drug discovery and lower costs thereby results to increase enthusiasm at developing instinctive antidiabetic agents as alternatives for managing diabetes. Nymphaea lotus, a plant with medicinal properties known for its anti-diabetic effects, contains bioactive components like N-acetyl glucosamine. An in silico study was conducted to investigate its potential in targeting proteins related to diabetes. Molecular docking studies, toxicity prediction, examination of drug depiction, and Molecular Dynamics Simulation (MDs) of the ligands with the identified receptor target were conducted using the Schrodinger platform. The receptor-ligand complex of Nymphaea lotus was compared with known inhibitors. Molecular dynamics simulation, principal component analysis, and free energy landscape analysis showed that the binding affinity of the Nymphaea lotus complex was higher than that of reference ligands. This suggests that Nymphaea lotus and its bioactive compounds have promising medicinal value for managing type 2 diabetes, warranting further research into their therapeutic potential.
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