Kanokorn Sudto. Extraction, isolation and molecular docking studies of resveratrol oilgomers from Shorea roxburghii G Don for potential antimicrobial and antitumor activities. Doctoral Degraee(Genetic Engineering). Kasetsart University. Office of the University Library. : Kasetsart University, 2019.
Extraction, isolation and molecular docking studies of resveratrol oilgomers from Shorea roxburghii G Don for potential antimicrobial and antitumor activities
Abstract:
In this work, five known as diptoindonesin D, hopeafuran, α-viniferan, hopeahainol A and hopeahainol C were extracted and isolated from stem bark of Shorea roxburghii G. Don. Diptoindonesin D was evaluated for its in vitro antimicrobial activity. The ECD results indicated that the possible configuration of diptoindonesin D should be R-configuration by circular dichroism (ECD) calculations. Furthermore, reverse docking was performed to identify the protein target of diptoindonesin D based on four scoring functions using GOLD program. This study is the first investigation between diptoindonesin D and its binding interaction with cell wall synthesis protein targets. The results highlighted that, penicillin-binding protein 2a (PBP2a), an antibacterial cell wall, might be the potential target for the binding of diptoindonesin D. The obtained results can be useful as a guideline for the development of effective diptoindonesin D as a PBP2a inhibitor. In addition, diptoindonesin D and hopeahainol A (from Shorea roxburghii G. Don), genetin C and anigopreissin A (from Shorea siamensis Miq) were also prepared the complexes with α-lactabumin (LA) in the molten globule (MG) state, and then tested antitumor activity on two cancer cell lines, including mouse bladder tumor cell line and human leukemia cell line (K-562). Consequently, Molecular Dynamics simulations was used to study the molecular process during unfolding to investigate the MG state of goat α-LA at high temperature at 498 K compared with αLA in native state at 298 K. Taken into account, molecular modeling is a powerful tool to identify possible protein targets and to understand insight into the interaction of a candidate for antimicrobial and antitumor development.
Kasetsart University. Office of the University Library