In silico approach towards the Anti-Obesity effects of Flaxseed Components Alpha Linolenic Acid and Secoisolariciresinol Diglucoside by the inhibition of SOCS3 – The inhibitor of Leptin Signalling Pathway

Abstract

Abstract Objective - Medications used as adjuncts to assist obese and overweight individuals in losing weight often come with numerous adverse effects and primarily target absorption and hormone levels, without addressing the underlying signalling issue. The aim of this paper is to focus on studying the potential role of flaxseed compounds, particularly Secoisolariciresinol diglucoside and α-Linolenic acid in obesity prevention and management. Methods - Molecular docking studies using Glide were performed to assess the interactions of with the target protein SOCS3. The stability of the binding was evaluated through Molecular Dynamics Simulation studies using Desmond. Results - The study revealed that the compounds Secoisolariciresinol diglucoside (SDG) and α-Linolenic acid shows high binding affinity with the target with a lest docking score of -9.00 and − 8.32 Kcal/mol respectively when compared with the control ligand Zoledronic acid which has a binding energy of -6.03 Kcal/mol.. The SOCS3-SDG complex exhibited a higher number of hydrogen bonds compared to the control complex, SOC3-Zoledronic acid complex, indicating greater stability of the complex. Conclusion - In- silico studies conducted demonstrate that both SDG and ALA exhibited favourable and stable interactions with the target protein SOCS3. This suggests that these compounds may impede the binding of leptin to SOCS3 by binding to the SH2 domain of the protein, hence exhibiting promising potential as nutraceuticals for obesity prevention