ANIL KUMAR, HOMRAJ SAHARE, ANUPAM KUMAR* AND HIMANSHU JANGID
Department of Biotechnology, Faculty of Applied and Health Sciences, Parul University, Goa-403 723 (Goa),
India
*(e-mail: anupam.kumar167@gmail.com; Mobile: 98775 20188)
*(Received: December 24, 2025; Accepted: February 5, 2026)
ABSTRACT
The present study explored the immunotherapeutic potential of phytochemicals derived from Bougainvillea species by targeting Major Histocompatibility Complex (MHC) class I and II receptors. A total of 244 compounds were collected from literature and evaluated through molecular docking using Instadock. Among them, Momordin IIC exhibited the highest binding affinities against both MHC class I (–11.0 kcal/mol) and MHC class II (–9.6 kcal/mol). ADMET simulations conducted with pkCSM tool showed that Momordin IIC was not mutagenic, not hepatotoxic and stable, though its absorption into the intestine was low. The presence of stable complexation, active hydrogen bonding and low structural variations observed in the Momordin IIC-MHC complexes were confirmed by molecular dynamics simulations conducted throughout a 100 -ns trajectory using YASARA. These results indicate that Momordin-IIC has the potential to be used as an effective natural immunomodulator focused on MHC pathways and can be used in immune-based therapy or vaccine development.
Key words: MHC class I, MHC class II, Momordin IIC, Bougainvillea species, molecular docking