A computational approach against dengue virus type 2 nonstructural protein (NS1) form using hepatoprotective plant secondary metabolites. (16th November 2022)

• Record Type: Journal Article
• Authors: Agrawal, Krishn Kumar; Murti, Yogesh
• Is Part Of: International journal of computational biology and drug design. Volume 15:Number 2(2022)
• Page Start: 96
• Page End: 122
• Publication Date: 2022-11-16
• Subjects: DENV -- dengue virus -- kaempferol-3-O-rutinoside -- NS1 -- computational approach -- in-silico; Computational biology -- Periodicals; Drugs -- Design -- Periodicals; 570.285
• Languages: English
• ISSNs: 1756-0756

Abstract

Background: Dengue virus (DENV) causes dengue fever, dengue hemorrhagic illness, and dengue shock syndrome. Objective: This investigation was intended to evaluate secondary metabolites of hepatoprotective plants against DENV type 2 nonstructural protein (NS1) form utilising a molecular docking method. Methodology: The three-dimensional structure of DENV NS1form was fetched from the protein data bank. The ligand structures were fetched from the Pubchem database in SDF format and converted into mol2 format using OpenBabel. Finally, the docking was performed by using the iGEMDOCK software tool. Result and Discussion: The binding energies of kaempferol-3-O-rutinoside, lithospermic acid, hesperidin, and rutin were found to be -108.73, -108.59, -103.72, and -102.5 kcal/mol, respectively. Conclusion: On the basis of the results of the present research, DENV protein inhibitors may now be identified by using this knowledge, and some have already been identified. Clinical trials are being conducted to verify the results of in-silico studies.