Theoretical investigation of molecular calculations on inclusion complexes of plumbagin with β-cyclodextrins
- Resource Type
- Conference
- Authors
- Srihakulung, Ornin; Lawtrakul, Luckhana; Toochinda, Pisanu; Kongprawechnon, Waree; Intarapanich, Apichart; Maezono, Ryo
- Source
- 2017 Fourth Asian Conference on Defence Technology - Japan (ACDT) Defence Technology - Japan (ACDT), 2017 Fourth Asian Conference on. :1-5 Nov, 2017
- Subject
- Aerospace
Communication, Networking and Broadcast Technologies
Components, Circuits, Devices and Systems
Computing and Processing
Fields, Waves and Electromagnetics
General Topics for Engineers
Robotics and Control Systems
Signal Processing and Analysis
Hydrogen
Cavity resonators
Compounds
Military standards
Computational modeling
Phase change materials
Biology
inclusion complex
molecular modeling
biological security
- Language
Molecular docking and semi-empirical calculations were used to establish the molecular model of Plumbagin inclusion complex with β-cyclodextrin (BCD) and its two derivatives, Methyl-β-cyclodextrin (MBCD) and Hydroxypropyl-β-cyclodextrin (HPBCD). The electronic structures and the binding energies of 1:1 inclusion complexes of host:guest ratio were calculated by Parametric Method 3 (PM3) calculations both in gas phase and in aqueous phase. Our results indicate the possibility of using BCD and its derivatives to encapsulate Plumbagin to prevent product degradation. MBCD forms the most stable inclusion complex with the binding energy −11.10 kcal/mol and −4.30 kcal/mol in gas and aqueous phase, respectively.