Data analysis of secondary metabolites in pond apple (Annona Glabra L.) for potential FtsZ inhibitors in silico

Abstract

Background: The pond apple (Annona glabra L.) is a specie widely distributed in our country with many activities such as anticancer, anti-HIV, antibacterial, antimalarial, antidiarrheal, antiparasitic, etc. The in vitro screening process showed that the methanol extract of Annona glabra L. inhibited the activity of FtsZ GTPase prominently. This study aims to investigate the ability to inhibit FtsZ GTPase in silico of secondary metabolites in pond apple. Materials and Methods: Annona glabra metabolites were collected from articles in Pubmed, Researchgate, etc. The 6YD5 crystal structure in the PDB protein database was selected to build the docking model. The docking process was performed on LeadIT software. Data was processed and visualized with the Python programming language. Results: 192 structures in pond apple were collected from 1991 to 2015. The docking model was built to meet the requirements. 37 compounds successfully docked from 140 non-overlapping structures. (-)-Roemeroline is an aporphine alkaloid with the lowest docking score of -19.7 kJ/mol. The potential structures are mainly distributed in leaves, stems, and fruits. Conclusion: The chloroform fraction of pond apple contains abundant alkaloids, amides, polyphenols which is the potential fraction to inhibit FtsZ. Multicyclic alkaloids such as aporphine, azaanthraquinone, protoberberine provide initial active compounds for the search for new targeted antibacterial drugs. Key words: Annona glabra, FtsZ, molecular docking, antibacterial, secondary metabolites