Журнал теоретических и вычислительных наук
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Pharmacokinetic Attributes for Natural and Chemical Anti-Anemic Agents with Promising Specific Proteins by Docking Analysis

Johri Sonia, Paul Nabomita*, Khan Neha

Anemia, being one of the most significant genetic haematological disorders afflicting people of Indian descent, has been managed with it as well as a plethora of other pathological conditions. Throughout this investigation, potential target proteins for drugs and bio-actives are identified and evaluated. Analyses of bioactive agent’s in silico anti-sickling activity were conducted. Chlorogenic acid and catechin, the bio-actives found in wheat grass and the betel plant, are being studied against two anemia related target receptors: Hepcidin and transferrin. The assessment was made using the binding-free energy value as well as the different interactions between the amino acids at the receptors and the ligand. Detailed evaluation of the ligands' binding positions revealed the appearance of desirable interactions, such as hydrogen bonds, π-cation, Van der waals, and hydrophobic bonds. The results strengthen the body of research supporting the use of natural bio-actives in the treatment of anemia.