In-silico investigation of active component

Abstract

Background: Xerostomia is a common condition which affects majority of the people due to its multifarious etiologies. Although several treatment modalities are under practice, natural herbs show a great deal of beneficial effects recently. Saliva contains a considerable amount of proteins, among which the enzyme salivary α-amylase forms the major bulk. Acacia catechu is habitually known as Katha or Karangali, and the preparations are made from the heartwood or the leaves of this plant and have been used for decades and also as a thirst quencher. The relationship between the use of this decoction and saliva secretion has been a debate among researchers. Although there are no comprehensive validations behind the theory between amylase activity and A. catechu, virtual screening techniques such as docking could help to throw light on this theory. Aim: This study aimed to evaluate the binding efficacy of active ingredient of A. catechu on salivary α-amylase using molecular docking approach. Materials and Methods: The active ingredients of A. catechu were identified using an extensive literature search. The chemical structure of the identified ligand (epicatechin gallate) and the target protein (salivary alpha-amylase) was obtained using PubChem and molecular docking was analyzed using SYBYL2.0®. Results: Epicatechin gallate showed the highest binding affinity for human salivary amylase when compared to the other ligand molecules. Conclusion: The current study thus elucidates that A. catechu can possibly be effective as a stimulatory agent for patients suffering from xerostomia.