Available online www.jocpr.com Journal of Chemical and Pharmaceutical Research, 2017, 9(10):186-192 Research Article ISSN : 0975-7384 CODEN(USA) : JCPRC5 186 Identification of Natural Compounds as Possible Anti-Allergic Drugs using Molecular Docking Analysis Rahma Muhammad Adamu * and Balwant Kishan Malik Department of Biotechnology, School of Engineering and Technology, Sharda University, Greater Noida, India _____________________________________________________________________________ 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. Keywords: AllergyC-Chemokine receptor; Natural; Modelling; Docking; Pharmacokinetics; Drug likeness _____________________________________________________________________________ INTRODUCTION Rising of allergic respiratory diseases among different group of people has been observed. Causes of these diseases can be explained by the presence of biologic aeroallergens such as Pollen and House Dust Mites (HDM) which are able to stimulate the sensitization and symptoms of these diseases. Sensitization to different clinical symptoms and severity of the diseases; rhinitis, asthma and rhinitis with/without asthma may be caused by different types of aeroallergens [1]. Asthma is one of the threatening respiratory diseases affecting both children and adult and usually characterized by chronic airway inflammation. It is defined by the history of respiratory symptoms such as wheeze, shortness of breath, chest tightness and cough that vary over time and in intensity, together with variable airflow obstruction [2]. Chemokine receptors CCR3 is preferentially expressed by Th2 cells, mast cells, and eosinophils, all of which are involved in the pathogenesis of allergic diseases. Chemokines are associated with homeostatic cell migration and host defence, excessive production of chemokines has been implicated in the inflammatory components of many clinically important diseases including asthma [1,3-5]. Chemokine receptor CCR3 is expressed predominantly on eosinophils and mediates the chemotactic response to binding of several chemokines, among them, the three eotaxins (CCL11, CCL24, and CCL26) exhibit the highest specificity for CCR3. In addition, their expression levels frequently increase in allergic inflammatory sites. There is increased expression of these chemokines in the airways of asthmatic individuals [6]. The interactions of eotaxin, RANTES and MCP-1 with CCR3 (CD193) are responsible for the recruitment of basophils, eosinophils and mast cells [7,8] had pointed out that eotaxin-rich Th2 promoting pro-angiogenic progenitor cells interact with the lung vascular endothelium to initiate