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ISSN 2063-5346
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In-silico investigation of phytoconstituents from Plumeria obtusa and Sansevieria cylindrica plants for assessment of anti-venom activity against snake venom

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Sunil Shewale, Vaishali Undale, Bhagyashri Warude, Vrushali Bhalchim, Mohini Kuchekar, Jay Gagare
» doi: 10.31838/ecb/2023.12.sa1.018

Abstract

Health threat posed by snake bite is one of the most overlooked areas of active research resulting in deaths of thousands of people every year in many impoverished nations. Therefore, improvement of available therapeutic options along with development of other treatment choices is important for snakebite management which could help in reducing the mortality, and morbidity. Taking this in view, the in-silico study was conducted. Aim: To investigate the interaction of phytoconstituents from Plumeria obtusa and Sansevieria cylindrica plants with various proteins for assessment of anti-venom activity against snake venom. Methods: A protein data bank was searched for various important enzymes found in different snake venoms, and were saved in the PDB file. The plant phytoconstituents were selected from published literatures. Structure of phytoconstituents were drawn using Chem Draw software and converted to SDF files. The selected proteins, and phytoconstituents were subjected to docking using the iGEMDOCK software. The docking results were then validated through AutodockVina and the interactions were visualised through Biovia Discovery Studio Visualizer. Docking results were also compared with selected standard inhibitor of docked proteins. Results: Many plant phytoconstituents showed good binding affinity and were able to form H-bonds, alkyl, π-alkyl, Van der Waals, and π-sigma bonds with the active-site residues of 1B41, 1CJY, 2JGA, 4TKX, 4UFQ, and 5NJB proteins. Conclusion: Docking result interpreted the possible pharmacological activity of plant phytoconstituents against the snake-venom through inhibition of respective macromolecules

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