Exploring the Potentials of GC-MS Identified Compounds in a Fraction of Raphia hookeri (Rh) Against Transforming Growth Factor Receptor (TGF-Β1): An In Silico Approach

Background: TGF-β I play a crucial role in liver fibrosis progression, with its activation linked to the up-regulation of pro-fibrotic genes and proteases. Hence, the research focuses on analyzing the bioactive compounds present in a fraction of Raphia hookeri using GC-MS analysis to target the TGF-β type I receptor. Methods: Gas Chromatography-Mass Spectrometry (GC-MS), absorption, distribution, metabolism, excretion (ADME) and oral toxicity studies were performed. Molecular docking studies were conducted using Maestro software, followed by validation using the MMGBSA method. GC-MS analysis revealed 26 compounds belonging to various classes. The ADME and oral toxicity study also revealed the drug-likeness characters of the compounds. Results:In the molecular docking analysis, Benzenebutanal, gamma.,4-dimethyl- revealed a  binding affinity of -5.926 (Kcal/Mol) when compared with Galunisertib (control) (-10.210 (Kcal/Mol).The  MMGBSA post docking score also revealed -53.47 and -82.51 Kcal/Mol  respectively. Hydrogen bond interactions (distance Å) of TGF-β type I receptor with Benzenebutanal, gamma, 4-dimethyl- (Asp351 (1.90, 2.08) and Galunisertib (control) (Tyr249 (1.88), Asp351 (1.90) further supported the finding. Conclusion: Benzenebutanal, gamma, 4-dimethyl- may be a promising compound for hepatoprotection. However, further in vivo and in vitro exploration of the lead compound as potential drug candidates targeting TGF-β type I receptor is imperative.