Title: A computational approach against dengue virus type 2 nonstructural protein (NS1) form using hepatoprotective plant secondary metabolites

Authors: Krishn Kumar Agrawal; Yogesh Murti

Addresses: Faculty of Pharmacy, R.B.S. Engineering Technical Campus, Bichpuri, Agra-283105, India ' Institute of Pharmaceutical Research, GLA University, Mathura-281406, India

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.

Keywords: DENV; dengue virus; kaempferol-3-O-rutinoside; NS1; computational approach; in-silico.

DOI: 10.1504/IJCBDD.2022.126988

International Journal of Computational Biology and Drug Design, 2022 Vol.15 No.2, pp.96 - 122

Received: 09 Oct 2021
Received in revised form: 02 Mar 2022
Accepted: 12 Apr 2022
Published online: 16 Nov 2022 *

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