Virtual prediction of potential immunogenic epitope of candoxin protein from Malayan krait (Bungarus candidus) venom

Abstract

Context: Malayan krait (Bungarus candidus) is a snake that is considered highly venomous snake and widely distributed across Southeast Asia. Envenomation by this snake is characterized by facial weakness, paralysis, respiratory muscle weakness, and in most cases, it renders the victim dead. Unfortunately, there is only one antivenom for neutralizing venom that is only available from the Thai Red Cross Society. Aims: To predict the epitopes from candoxin protein of B. candidus venom that could be a candidate for vaccine-based antivenom. Methods: In this study, IEDB and SYFPHEITHI databases were utilized to predict candoxin epitope sequences and determine their immunogenicity, conservancy, and population coverage. Next, the epitopes were modeled, and the binding interactions between epitopes and MHC-II were analyzed. The epitope that binds into the active site of human and murine MHC-II proceeded to the next step. Then, the allergenic properties of the chosen epitope were assessed to ensure its safety. Lastly, the physicochemical characteristics prediction and molecular dynamics simulation were conducted to verify the epitope’s stability when produced in vivo. Results: The results showed that epitope 47-CFKESWREARGTRIE-61 has the best binding interaction when compared to others. This epitope was confirmed that did not show potential allergenic properties. The physicochemical properties and molecular dynamics simulation demonstrated that this epitope was stable. Conclusions: The results of this study will be useful in developing a novel antivenom for Bungarus candidus using a vaccine-based method.