ISSN2320-2882
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Paper Title
Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach.
Authors
P. Muthenna , Anugula Chandra Shekhar
Keywords
Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach.
Abstract
Dengue virus infection remains a critical challenge at the global level lacking approved specific antiviral therapies. The viral NS2B-NS3 protease is indispensable for protein processing, representing a primary site for drug discovery. In this study, we utilized comprehensive computational approaches-including molecular docking, 100 ns molecular dynamics simulations, and ADMET analysis-to identify potent natural inhibitors of this essential enzyme. We evaluated five structurally diverse compounds: resveratrol, 10-gingerol, hesperetin, daidzein, and coumarin. These molecules' docking studies demonstrated strong binding affinities from -7.2 to -9.8 kcal/mol, forming highly stable interaction networks with key active site residues (His51, Asp75 & Ser135). Resveratrol exhibited the most potent binding affinity (-9.8 kcal/mol) through optimal hydrogen bonding and hydrophobic contacts. Furthermore, pharmacokinetic predictions confirmed excellent drug-like properties, good oral bioavailability, and minimal toxicity for evaluated compounds. Our findings propose these natural molecules as highly promising lead candidates for developing targeted dengue antivirals.
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IJCRT — journal style
"Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach.", IJCRT - International Journal of Creative Research Thoughts (www.ijcrt.org), ISSN:2320-2882, Vol.14, Issue 3, page no.j730-j746, March 2026, Available :https://ijcrt.org/papers/IJCRT26A3171.pdf
APA — 7th edition
Muthenna, P., & Shekhar, A. C. (2026). Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach. International Journal of Creative Research Thoughts, 14(3), j730-j746. https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171
MLA — 9th edition
Muthenna, P., and Anugula Chandra Shekhar. "Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach." International Journal of Creative Research Thoughts, vol. 14, no. 3, 2026, pp. j730-j746, https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171.
Chicago — 17th, bibliography
Muthenna, P., and Anugula Chandra Shekhar. "Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach." International Journal of Creative Research Thoughts 14, no. 3 (2026): j730-j746. https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171.
Harvard — author–date
Muthenna, P. and Shekhar, A.C. (2026) 'Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach', International Journal of Creative Research Thoughts, 14(3), pp. j730-j746. Available at: https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171
IEEE — numbered reference
P. Muthenna and A. C. Shekhar, "Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach," IJCRT, vol. 14, no. 3, pp. j730-j746, Mar. 2026.
Vancouver — biomedical
Muthenna P, Shekhar AC. Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach. IJCRT. 2026 Mar;14(3):j730-j746.
AMA — 11th edition
Muthenna P, Shekhar AC. Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach. IJCRT. 2026;14(3):j730-j746. Accessed at https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171
BibTeX — Zotero, Mendeley, LaTeX
@article{IJCRT26A3171,
author = {P. Muthenna and Anugula Chandra Shekhar},
title = {Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach.},
journal = {International Journal of Creative Research Thoughts},
volume = {14},
number = {3},
pages = {j730-j746},
year = {2026},
month = {March},
issn = {2320-2882},
url = {https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171}
}
RIS — EndNote, RefWorks
TY - JOUR
AU - Muthenna, P.
AU - Shekhar, Anugula Chandra
TI - Structure-Based Virtual Screening and Molecular Docking Studies of Natural Compounds as Dengue Virus Protease Inhibitors: A Comprehensive Bioinformatics Approach.
T2 - International Journal of Creative Research Thoughts
JA - IJCRT
VL - 14
IS - 3
PY - 2026
SN - 2320-2882
UR - https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171
SP - j730-j746
ER -
Issue
Volume 14 Issue 3,
March-2026
Pages : j730-j746
Article Information
- Pages
- j730-j746
- Published
- March 2026
- Registration ID
- IJCRT_304574
- Published Paper ID
- IJCRT26A3171
- Research Area
- Science All
- Author Type
- Indian Author
- Location
- India
- Peer Review
- Request Peer Review Report
- Licence
- CC BY 4.0 · Open Access
- ISSN & Impact Factor
- 2320-2882 · IF 9.17
- Downloads
- 142
- Permanent Link
- https://ijcrt.org/viewpaperforall.php?paper=IJCRT26A3171
- Published Paper PDF
- https://ijcrt.org/papers/IJCRT26A3171.pdf
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