Computational Exploration of Aristolochia indica Bioactive Compounds Against Snake Venom Proteins Using Docking and Dynamics Simulations

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Year : 2026 | Volume : 15 | 01 | Page :
    By

    Sidharth Pottangadi,

  1. Student, Department of Bioinformatics,Bionome, Karnataka, India

Abstract

Snakebite envenoming is a neglected health threat impacting millions of people each year especially in tropical and subtropical countries. Ethnomedicinal plants are sources of various bioactive compounds and have been utilised by several tribes across the world for centuries. Aristolochia indica is a perennial herb mentioned in the Indian Ayurveda with a long history of use against snake venom, scorpion venom, fevers, rheumatic arthritis, liver ailments, leishmaniasis etc. The major bioactive compound used as a traditional source of antivenom from this plant are Aristolochic acids and Aristolactam’s and have been recently found to be nephrotoxic and mutagenic. Here, we bring into attention other phytocompounds from A. indica with potential to act as antivenom proteins. Through docking using Autodock 4.0 it was found that phytocompounds from A. indica namely; Cubebin, Hinokinin, Ishwarol and Ledol possess high binding affinity towards major venom proteins. These phytocompounds were found to interact with the amino acid residues at the active site of venom proteins which could compromise its binding and function. Molecular Dynamic Simulations further determined the structural stability of L- amino acid oxidase-Cubebin complex. This study therefore provides insight into new compounds that have potential to replace the conventional snake antiserum therapy.

Keywords: Aristolochia indica, Phospholipase A2, Metalloproteinases, L- amino acid oxidase, three finger toxins.

How to cite this article:
Sidharth Pottangadi. Computational Exploration of Aristolochia indica Bioactive Compounds Against Snake Venom Proteins Using Docking and Dynamics Simulations. Research and Reviews : Journal of Computational Biology. 2026; 15(01):-.
How to cite this URL:
Sidharth Pottangadi. Computational Exploration of Aristolochia indica Bioactive Compounds Against Snake Venom Proteins Using Docking and Dynamics Simulations. Research and Reviews : Journal of Computational Biology. 2026; 15(01):-. Available from: https://journals.stmjournals.com/rrjocb/article=2026/view=236880


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Ahead of Print Subscription Original Research
Volume 15
01
Received 02/11/2025
Accepted 07/02/2026
Published 14/02/2026
Publication Time 104 Days
100

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