Article: Severity prediction analysis of dengue fever: recent methods of virtual screening targeting proteins for novel drug discovery Journal: International Journal of Internet Manufacturing and Services (IJIMS) 2026 Vol.12 No.1 pp.72 - 95 Abstract: Dengue fever, also called break-bone fever, is caused by the dengue virus (DENV). Non-structural-1 (NS1) is a protein replicating the dengue virus and pathogenesis. The NS1 protein is considered a primary therapeutic target for dengue fever. The structure of the NS1 protein was studied through a protein data bank (PDB). Hence, in the present work, the binding site of the protein was identified by using the methodology of several software tools: BIOVIA Discovery Studio, virtual screening (VS) through AutoDock Vina, and ADMET (chemical absorption, distribution, metabolism, excretion, and toxicity). Most software tools are available to predict the highest binding affinity of NS1 with certain active ligands. ADMET analysis provides a systematic and efficient approach to identifying possible therapeutic leads of NS1 for further development. The current study proposes to design new drugs that lead against NS1 of all four serotypes of DENV to control the spread of dengue fever. Inderscience Publishers - linking academia, business and industry through research

Title: Severity prediction analysis of dengue fever: recent methods of virtual screening targeting proteins for novel drug discovery

Authors: Purbasha Priyadarshini; Sunita Satapathy; Bibhudutta Mishra; Bijay Kumar Paikaray

Addresses: Department of Zoology, Centurion University of Technology and Management, Odisha, India ' Department of Zoology, Centurion University of Technology and Management, Odisha, India ' Department of Zoology, Centurion University of Technology and Management, Odisha, India ' Centre for Data Science, Department of Computer Science and Engineering, Siksha 'O' Anusandhan (Deemed to be) University, Odisha, India

Abstract: Dengue fever, also called break-bone fever, is caused by the dengue virus (DENV). Non-structural-1 (NS1) is a protein replicating the dengue virus and pathogenesis. The NS1 protein is considered a primary therapeutic target for dengue fever. The structure of the NS1 protein was studied through a protein data bank (PDB). Hence, in the present work, the binding site of the protein was identified by using the methodology of several software tools: BIOVIA Discovery Studio, virtual screening (VS) through AutoDock Vina, and ADMET (chemical absorption, distribution, metabolism, excretion, and toxicity). Most software tools are available to predict the highest binding affinity of NS1 with certain active ligands. ADMET analysis provides a systematic and efficient approach to identifying possible therapeutic leads of NS1 for further development. The current study proposes to design new drugs that lead against NS1 of all four serotypes of DENV to control the spread of dengue fever.

Keywords: Aedes aegypti; non-structural-1; NS1; virtual screening; AutoDock Vina; BIOVIA Discovery Studio; dengue virus; DENV; ADMET.

DOI: 10.1504/IJIMS.2026.152061

International Journal of Internet Manufacturing and Services, 2026 Vol.12 No.1, pp.72 - 95

Received: 15 Jul 2024
Accepted: 29 Sep 2024
Published online: 05 Mar 2026 *

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Title: Severity prediction analysis of dengue fever: recent methods of virtual screening targeting proteins for novel drug discovery

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