In silico study of betel (Piper betle L.) leaves active compounds as inhibitors against Streptococcus mutans

Angka, Fiona (2022) In silico study of betel (Piper betle L.) leaves active compounds as inhibitors against Streptococcus mutans. Bachelor thesis, Universitas Pelita Harapan.

Preview	Text (Title) Title.pdf Available under License Creative Commons Attribution Non-commercial Share Alike. Download (166kB) | Preview
Preview	Text (Abstract) Abstract.pdf Available under License Creative Commons Attribution Non-commercial Share Alike. Download (1MB) | Preview
Preview	Text (ToC) ToC.pdf Available under License Creative Commons Attribution Non-commercial Share Alike. Download (1MB) | Preview
Preview	Text (Chapter1) Chapter1.pdf Available under License Creative Commons Attribution Non-commercial Share Alike. Download (1MB) | Preview
	Text (Chapter2) Chapter2.pdf Restricted to Registered users only Available under License Creative Commons Attribution Non-commercial Share Alike. Download (23MB)
	Text (Chapter3) Chapter3.pdf Restricted to Registered users only Available under License Creative Commons Attribution Non-commercial Share Alike. Download (1MB)
Preview	Text (Bibliography) Bibliography.pdf Available under License Creative Commons Attribution Non-commercial Share Alike. Download (1MB) | Preview
	Text (Appendices) Appendices.pdf Restricted to Repository staff only Available under License Creative Commons Attribution Non-commercial Share Alike. Download (1MB)

Abstract

Dental caries is an oral disease resulting from teeth demineralization in an acidic environment, with Streptococcus mutans being the major pathogen. Synthetic microbial agents are often used for caries treatment. However, due to the undesirable side effects, there has been a shift in interest to discover natural anticariogenic agents which can be incorporated in food product. Betel (Piper betle L.) leaves are medicinal plants containing various active compounds. In vitro studies demonstrated the potential of betel leaves extracts in inhibiting S. mutans growth and biofilm formation. The objective of this research was to conduct in silico study of betel leaves active compounds as inhibitors against Streptococcus mutans. This study was conducted using computer hardware and softwares. Ligand and protein preparation were conducted using Open Babel GUI 3.1.1 and PyMOL 2.5.2. Molecular docking was conducted using PyRx-Python 0.8 – Autodock Vina after method validation. Visualization was performed in 2D using BIOVIA Discovery Studio 2021 and 3D using PyMOL 2.5.2. Target proteins selected from S. mutans were glucan-binding protein C and antigen I/II carboxy-terminus. Betel leaves active compounds chosen as test ligands were obtained from GC-MS chromatograms of its ethanolic extract. Selected ligands toward GbpC were α-cadinene, α-selinene, α-cubebene and β-selinene. Selected ligands toward Ag I/II carboxy-terminus were β-selinene, α-selinene, α-cadinene and caryophyllene. Visualization of protein-ligand interaction revealed that test ligands bind with residue Val410 from GbpC and residues Lys1032, Ala1034, and Tyr1105 from Ag I/II carboxy-terminus, which have been previously identified to play role in pathogenesis of dental caries by S. mutans.

Actions (login required)

View Item