Pharmacognostic Characterization, GC-MS Profiling of Lumnitzera Racemosa Willd: Molecular Docking and ADMET Studies Of Its Bioactive Compounds Against Target Proteins of Potential Menopausal Symptoms (PMS)

Abstract

Background: The present study focuses on exploration of the phytochemical composition, GC-MS profiling, to conduct in silico molecular docking studies, and evaluate ADMET properties of the selected compounds to understand their bioactivity.

Methods: The compounds that are present in the methanolic extract are subjected for molecular docking studies that exhibited good binding affinity for the targeted proteins. GC-MS analysis identified some of the compounds.

Results: PyRx software was used to conduct Molecular docking studies  on 39 compounds as ligands, targeting 3-Dimensional structures of eestrogen receptors α (1x7e,1x7r) and estrogen β receptors (1U9e,1x7b,1x7j,1x76,1x78), osteoporosis target proteins like TNFSF 11:1s55,TRAF 3 IP2:2eqo, Hot flashes associated with Serotonin-5HT 2A receptors target 8dpf, Depression targets CREB1:2lxt, CASP3:7rn7, TP53:8swj, GABA A:5osc,1bnd (brain derived neurotrophic factor) CaMKIV:2w4o,Egr-1:4x9j, CREB:5zko, Sleep disturbances associated targets HIF-1a:1h2n, CAMP:5k8s, Toll like receptor:7nt7, Schizophrenia target SYNII: 6uFP, Bipolar disorders target Catechol-o-aminotransferase, brain derived neurotrophic factor, Voltage dependent Ca+2 channel α-1 subunit: 6COA. All the compounds exhibited binding capacities between -5 kcal /mol and 11 kcal /mol.

Conclusion: The research provided valuable insights into the chemical composition of the L. racemosa extract and validated their bioactive potential through in silico analysis. Castalagin has good binding affinity with most of the targeted proteins. This emphasizes the potential therapeutic applications of the L. racemosa extract. The results uptrained enhance the understanding of therapeutic potential of L. racemosa and opens avenues for future research in natural products and drug discovery.