Phytochemical Evaluation and Molecular Docking of Hibiscus Flower Extract : An Assessment of Bioactive Compounds

Abstract

The study aims to elucidate that hydro alcoholic solvent based extraction provide better and more presence of constituents from the flower part of the plant. Also performed  protein ligand simulation studies to investigate the interaction of these compound with therapeutic target proteins. Hibiscus rosa-sinensis is a species of plant with flowers belong to the family Malvaceae. It is widely used in traditional medicine across various countries and cultures. The flower of the plant have so many therapeutic properties. The red flower variety is mainly preffred in medicinal uses.  It is well defined plant and previous studies suggested that it contain tannin, saponnin, flavonoid and alkaloids. Protein ligand binding for a plant extract use computational simulations to elucidate the interaction between bioactive compound present in the plant extract and target proteins, related to  particular diseases. In this technique computationally prediction has been done that how well plant derived molecules can bind to and inhibit the function of proteins associated with diseases, like cancer or microbial infection. In comparison, resins and steroids were present in smaller quantities, with ethanol extracts showing higher resins (0.5% w/w) and water extracts showing lower steroid content (0.3% w/w). This demonstrates that certain phytochemicals like resins and steroids are more readily extracted in ethanol compared to water or hydro-alcoholic solutions. Based on the docking scores and binding energies, Delphinidin 3-sambubioside emerged as the most potent compound for anti-oxidant and anti-fungal activities, while Quercetin-3-diglucoside showed promise for anti-alopecia activity. However, the compounds showed some limitations in terms of ADME properties, which could hinder their oral bioavailability. Further studies, including in vitro and in vivo testing, are required to validate the pharmacological potential of these compounds and to address their bioavailability challenges.