Original Articles
Rahma Muhammad Adamu and Balwa
Abstract
Allergic diseases have been increasing all over the world, especially allergic respiratory diseases whose incidence is rising at an alarming. Less side effects and low cost of natural resources open new avenues for the treatment of various diseases including allergy and also using computational approaches minimizes experimental time in drug design. Therefore, this study aimed to target C-Chemokine receptor 3 (CCR3) as potential therapeutic target for Allergic respiratory diseases because it mediates the chemotactic response to binding of several chemokines which are highly expressed in the airways of asthmatic patients. The homology model of the target protein was built using MODELLER 9v16 and validated by Ramachandran plot. The modeled structure was virtually screened against natural product database by means of molecular docking approaches. Ligands with low binding affinity were further studied for their pharmacokinetics and drug-likeness properties. Those that are non-substrate to P-gp, inhibitors to CYP450 and with good drug-likeness properties are selected as the hits compounds. Binding analysis of the hits compounds and CCR3 was carried out using Autodock 4.2. Therefore, Ligands with good binding energy and pharmacokinetic properties are recommended to establish ideal lead candidates for the treatment of allergic airway diseases.