Basamma,
- Junior Scientific Officer, Department of Molecular Pathology Laboratory, Triesta Science , A Unit of HCG hospital Bangalore, India
Abstract
Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study molecular docking will be employed to stimulate and analyse the interaction between the ligand and the target protein. Identifying the phytocompounds for the treatment of Polycystic ovary syndrome involves exploring the plant-derived compounds with potential therapeutic effect on the symptoms and underlying mechanisms of the condition. Methods: In this study, finding out an in-silico study to develop a best phytocompounds to treat the PCOS. IMPPAT database was used to retrieve the phytocompounds from Curcuma longa. The molecules selected underwent drug-likeness screening on SwissADME, and final screening was conducted using PyRx software, revealing the binding affinity between the ligands and the 1h59 target protein. The examination of 3D interactions was carried out using Biovia. Results: The potential lead molecules are Cinnamyl cinnamate, ar-Turmerone, alpha-Curcumene from Curcuma longa were identified to resist the insulin which helps to treat the Polycystic ovarian syndrome. Conclusion: All three compounds, namely Cinnamyl cinnamate, ar-Turmerone and alpha-Curcumene, comply with Lipinski’s parameters, indicating their suitability for treating polycystic ovary syndrome (PCOS) by regulating insulin levels. These lead molecules shows prominent result on polycystic ovarian syndrome.
Keywords: Curcuma longa, Molecular docking, ADME analysis, Phytocompounds, Insulin-like Growth Factor1, Lipinski rule of 5
[This article belongs to International Journal of Molecular Biotechnological Research(ijmbr)]
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| Volume | 02 |
| Issue | 01 |
| Received | January 23, 2024 |
| Accepted | February 13, 2024 |
| Published | February 29, 2024 |