Albizzia lebbeck as Remedy Tamaka Swasa (Bronchial Asthma) is a syndrome characterized by airflow obstruction with reduced airflow, symptomatic wheezing and dyspnea. Asthma is a multi factorial disease and for this many genes are responsible. In this study, an attempt has been made to identify genes along with the proteins encoded by them which are responsible for Asthma. In the practice of Ayurveda, it’s well established that Shirish (Albizzia lebbeck) can be used as a treatment of Asthma. However, how the compounds of Shirish bark functions at the molecular level is yet unknown. So an insilico molecular interaction studies have been performed between the identified target proteins of asthma and the compounds of Shirish bark. The results show how the compounds of Shirish bark affect the target proteins of asthma which actually will aid in the design of putative inhibitor. We found that among the screened 9 (nine) compounds of Shirish, all the compounds are giving good binding affinity to the selected proteins and among them lebbecacidin interacts potentially and is also showing lowest binding energy with IL-5, one of the target proteins. Lebbecacidin has satisfied all the criteria for a potential lead with drug likeliness 1.26, drug score 0.83, high solubility and high cell membrane permeability and it has also been calculated to be non toxic.
Adhatoda vasica as Remedy
Ayurveda has mentioned in various Samhitas, that Adhatoda vasica can be used in the treatment of Asthma. However, the role of Vasak functions at molecular level is yet unknown. In this study, an insilico molecular approach was followed to discover the potent drug candidates from the compounds of Adhatoda vasica against the target protein TNF-α involves in Asthma. Target Protein TNF-α which involves in Asthma, was identified by a study on Asthma Pathway derived from KEGG Pathway Database and cross validated using PDTD (Potential Drug Target Database).The 3D Structure files of identified target protein was retrieved from RCSB-PDB Server. Compounds of Adhatoda vasica have been retrieved from Knapsack Family Data Base and toxicity assessment using OSIRIS Property Explorer and Biological Activity assessed using Schrodinger Quick Prop utility. Finally molecular docking was carried out between Identified Target Protein TNF-α and the Screened ligands using Autodock Vina. Out of 12 phytochemicals of Adhotada vasica, 8 phytochemicals viz.Vasicolinone, Vasicoline, Vasicol, Vasicinolone, Vasicinone, Vasicinol, Peganine and Deoxyvasicinone passed the virtual screening phase. Molecular docking studies of 8 ligands with target TNF-α showed the peganine has the maximum binding affinity with TNF-α, ∆G = -7.1 kcal/mol. The insilico methods adopted in the present study facilitated in identifying the potentials of peganine as a drug candidate for target protein TNF-α of Asthma.