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Possible insilico exploration of alpinia mutica and tradescantia spatheca for diabetes mellitus

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Parth Mahajan , Snehal Kashid , Shankaraiah Pulipaka , Vikas Sharma , Ramesh Kasarla , Ashish Suttee
» doi: 10.48047/ecb/2023.12.si4.984

Abstract

Molecular docking is computed aided tool to predict the interaction between protein and ligand. Several herbs were used in diabetic mellitus. In the current research article two medicinal plants naming Alpinia mutica and Tradescantia spatheca are screened against 4 protein to determine its In silico anti-diabetic potential. Fourty two constituents from Alpinia mutica and nineteen constituents from Tradescantia spatheca screened against targets namely Glutamine: Fructose-6- Phosphate Amindotransferase (GFAT,PDB ID-2ZJ3), Tetrameric 11b-HSD(PDB ID-1XU7), Aleglitaar (PDB ID-3G9E), Human SIRT6 (PDB ID-3K35) and protein tyrosine phosphatase - 1B(PDB ID-4Y14) were assessed. Molecular docking studies were performed using tool Autodock vina, biovia discovery studio and open bable, Additionally the Swiss ADME were utilized for its pharmacokinetic prediction. The docking studies with the ligands shows great inhibitory effect; In Alpinia mutica; 1,7-diphenyl-3-hydroxy-6-heptene5-one(-9.0kcal/mol) has the highest binding energy with protein 3K35;bisabolol(-8.1kcal/mol) with 2ZJ3; Flavokwain (- 8kcal/mol) with 1XU7;1,7-diphenyl-3-hydroxy-6-heptene5-one(-6.9kcal/mol) with 4Y14 and Flavokwain (-7.8kcal/mol) with 3G9E.In Tradescantia spatheca, rutin (-10.1 kcal/mol),(-9.4 kcal/mol)and (-8.7 kcal/mol) respectively shows highest effect with 1XU7,2ZJ3 and 3G9E;bracteonalide A(-9.1kcal/mol) shows highest binding energy with 4Y14.

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