1Department of Biochemistry, Kalinga University, Village Kotni, near Mantralaya, Atal Nagar-Nava Raipur, India, 492101.
*Corresponding author: Amit Joshi. E-mail: amit.joshi@kalingauniversity.ac.in, amit34655@gmail.com
In this study we evaluated role of Protosappanin-A, compound from ayurvedic plant Caesalpinia sappan known to be used for variety of health benefits. In this study Protosappanin-A compound docked to HMG-CoA reductase to check inhibition of the enzyme, which inturn will reduce the cholesterol levels in humans. Structure of Protosappanin-A was retrieved from Pubchem database, its chemical ID is 128001. The structure of HMG-CoA reductase was retrieved from RCSB-PDB database, its PDB ID is 1t02. ADME analysis was performed by deploying SwissADME server to primarily check Lipinski's violation, then Molecular docking and MD simulations were performed to explore the interaction between HMG CoA reductase and Protosappanin-A. It was noted that -39Kcal/mol binding energy with stable interaction patterns were present in between Protosappanin-A and HMG-CoA reductase. RMSD value was also found to be under 0.3 nm for the docked complex during simulation time span of 50ns.
Keywords: HMG-CoA reductase; MD Simulations; Molecular Docking; Pathimugham; Protosappanin-A
How to cite this article: Maiti J, Joshi A. In-silico evaluation of therapeutic effect of Protosappanin-A compound of Caesalpinia sappan L. (Pathimugham) on HMG-CoA reductase to reduce cholesterol levels in humans. Int J Drug Deliv Technol. 2026;16(11s): 497-502. DOI: 10.25258/ijddt.16.11s.50
Source of support: Nil.
Conflict of interest: None