Research Journal of Pharmacy and Technology

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Molecular Docking Analysis of Compounds from Polyherbal Powder Against the Proteins Involved in Diabetes Mellitus


Affiliations
1 Assistant Professor, PG and Research Department of Biochemistry, Dwaraka Doss Goverdhan Doss Vaishnav College, Affiliated to University of Madras Chennai, Tamilnadu., India
2 Deputy Managing Director, Frontier Lifeline Pvt. Ltd, Chennai, Tamilnadu., India
3 Research Scholar, Department of Biochemistry, Regenix Super Speciality Laboratories, Affiliated to University of Madras, Chennai, Tamilnadu,, India
4 Lab Director, Department of Biochemistry, Regenix Super Speciality Laboratories, Chennai, Tamilnadu,, India
     

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Objective: The objective of the present work is to perfom in silico docking analysis against the molecular targets involved in diabetes mellitus using active compounds from Polyherbal powder. Materials and methods: Polyherbal powder is prepared using Gymnema sylvestre, Ocimum sanctum and Azadirachta indica. Three compounds from the polyherbal powder (identified using HR-LCMS) were used for the docking against the targets (α-glucosidase, α amylase, peroxisome proliferator activated receptor gamma). Docking was performed using Autodock 4.2 software. Pymol was used for the visualization of the docking result files. Results: Binding energy of Usnic acid (-4.25 kcal/mol for 1PRG, -6.69 kcal/mol for 3WY1, -5.72 kcal/mol for 4GQQ) was low as that of standard drug Metformin (-5.07 kcal/mol for 1PRG, -6.3 kcal/mol for 3WY1, -4.02 kcal/mol for 4GQQ). Conclusion: The polyherbal powder containing the lead compounds can be used for the treatment of diabetes mellitus.

Keywords

Diabetes mellitus, Gymnema sylvestre, Ocimum sanctum, Azadirchta indica, Molecular docking.
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  • Molecular Docking Analysis of Compounds from Polyherbal Powder Against the Proteins Involved in Diabetes Mellitus

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Authors

Sangeetha Sathyanarayan
Assistant Professor, PG and Research Department of Biochemistry, Dwaraka Doss Goverdhan Doss Vaishnav College, Affiliated to University of Madras Chennai, Tamilnadu., India
K. Sadasivan Pillai
Deputy Managing Director, Frontier Lifeline Pvt. Ltd, Chennai, Tamilnadu., India
Mythily Udhayakumar
Research Scholar, Department of Biochemistry, Regenix Super Speciality Laboratories, Affiliated to University of Madras, Chennai, Tamilnadu,, India
Samu Subramaniam
Lab Director, Department of Biochemistry, Regenix Super Speciality Laboratories, Chennai, Tamilnadu,, India

Abstract


Objective: The objective of the present work is to perfom in silico docking analysis against the molecular targets involved in diabetes mellitus using active compounds from Polyherbal powder. Materials and methods: Polyherbal powder is prepared using Gymnema sylvestre, Ocimum sanctum and Azadirachta indica. Three compounds from the polyherbal powder (identified using HR-LCMS) were used for the docking against the targets (α-glucosidase, α amylase, peroxisome proliferator activated receptor gamma). Docking was performed using Autodock 4.2 software. Pymol was used for the visualization of the docking result files. Results: Binding energy of Usnic acid (-4.25 kcal/mol for 1PRG, -6.69 kcal/mol for 3WY1, -5.72 kcal/mol for 4GQQ) was low as that of standard drug Metformin (-5.07 kcal/mol for 1PRG, -6.3 kcal/mol for 3WY1, -4.02 kcal/mol for 4GQQ). Conclusion: The polyherbal powder containing the lead compounds can be used for the treatment of diabetes mellitus.

Keywords


Diabetes mellitus, Gymnema sylvestre, Ocimum sanctum, Azadirchta indica, Molecular docking.

References