PJB-2021-1502
In silico exploitation of antiviral phytochemicals against dengue
Faisal Nouroz, Madiha Mehboob, Tibgha Mobin and Sajid Khan
Abstract
Phytochemicals are plants natural compounds, ethno-pharmacologically used as anti-hepatitis, anti-cancer, anti-diabetic, anti-fungal and anti-viral agents. Computer-aided drug designing (CADD) is flourishing technique nowadays and various natural plant products or phytochemicals are exploited to design potential drugs against various diseases. Dengue fever is caused by the 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). Currently, 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, potential and beneficial anti-dengue drug from plants natural compounds is proposed using CADD, which 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 the 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 in 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 drug compounds will be proposed in the laboratory as a future plan for clinical testing and synthesis against Dengue virus.
To Cite this article:
Nouroz, F., M. Mehboob, T. Mobin and S. Khan. 2021. In silico exploitation of antiviral phytochemicals against dengue. Pak. J. Bot., 53(1): DOI: http://dx.doi.org/10.30848/PJB2021-1(17)
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