PJB-2018-517
EXPLOITATION OF PHYTOCHEMICALS FOR IN SILICO ANTIVIRAL DRUG DESIGNING AGAINST DENGUE
Faisal Nouroz
Abstract
Phytochemicals are plants natural compounds which are ethno pharmacologically used as anti-hepatitis, anti-cancer, anti-diabetic, anti-fungal and anti-viral agents. Computer-aided drug designing (CADD) is flourishing technique now a days and various natural plant products or phytochemicals are exploited to design potential drugs against various diseases. Dengue fever is caused by dengue virus (DANV) and is a tropical mosquito-borne infectious disease. DANV infections are among the most important mosquito-infected diseases that are widespread in subtropical and tropical countries (> 100). Now the dengue fever is becoming a serious health risk. There is need of treatment in contrary to the growing issues of dengue fever and the presence of resistant mutants of DANV in the world. In present research, the matter of developing a more effective and beneficial anti-dengue drug from plants natural compounds was overcome using computer-aided drug design (CADD) technique. CADD requires the utilization of information (Biochemical) of ligand-receptor interaction in turn to assume drug treatments. To find biochemical information, docking interactions of selected ligands with E-glycoprotein (4UT6) active site was done which showed effective results against DANV. Ligand-receptor docking were interpreted by different interactions such as hydrogen bonding, ionic and hydrophobic interactions. Based on the interaction assessment and binding energies of the compounds, one was considered as a “lead compound”. Six compounds were placed with the active site of E-glycoprotein (Pdb id: 4UT6). Ligands interaction with the active site of E-glycoprotein was assessed. On the bases of high binding interactions and activity, the assessed compounds will be proposed in the laboratory as a future plan for clinical testing and synthesis. Keywords: In-silico, Dengue, Drug, E-glycoptotein, Ligand, Molecular docking.
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