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Abstract

IN SILICO APPROACHES FOR DRUG DESIGNING AND PREDICTING ADMET PROPERTIES OF DRUGS AGAINST DENGUE FEVER

Arpit Trivedi, Pallavi Gangwar*, Ankur Mohan, S.M. Dave

Abstract

Dengue fever which is a mosquito-borne tropical disease caused by the dengue virus and also known as breakbone fever. Symptoms include fever, headache, muscle and joint pains, and a characteristic skin rash that is similar to measles. Dengue Virus contains Structural and nonstructural proteins. Among all these proteins Non-Structural protein named is responsible for replication of dengue virus. The 3D structure of NS5 RNA dependent RNA polymerase was downloaded from PDB (2J7U). NS5 RNA dependent RNA Polymerase contains ligand named Tri Ethylene Glycol, which was selected as a drug target candidate. Compounds were downloaded from the various compound databases and screened on the basis related structures and properties with Tri Ethylene Glycol using similarity score. The properties like Common Name, IUPAC name, Melting Point, Boiling Point, pKa Value, Polarizability, Molecular Weight, Solubility, Density etc. were tabulated. Docking was performed on the structure files of the compounds by using docking software named Argus Lab. ADMET properties of chemical compounds were analyzed by Online Database named Danish QSAR database. After reviewing physical, chemical properties, docking and ADMET analysis of all the screened chemical compounds the following chemical compounds were confirmed as drug candidates for Dengue Virus. Ethanol, 2- 2-(2-ethoxyethoxy)ethoxy – (DB02078), Ethanol, 2-butoxy – (CID57448621), Ethanol, 2-(2-methoxyethoxy)- -( CID57999328), Diethylene Glycol – (CID60096730), 1,1'- oxybis- ,Ethoxy Ethane, - (D01772), D-Xylose – (D06346), Ethanol, 2-ethoxy- (DB01749), Ethanol, 2-methoxy- - (DB02806).

Keywords: Dengue, breakbone fever, NS5 RNA dependent RNA polymerase, Tri Ethylene Glycol, ADMET.


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