key: cord-0875027-j1voihro authors: wali, Fatima; Maulana, Rizky Ramadhan; Windah, Axl Laurens Lukas; Wahongan, Irma Febrianti; Tumilaar, Sefren Geiner; Adam, Ahmad Akroman; Kepel, Billy Johnson; Bodhi, Widdhi; Tallei, Trina Ekawati title: Data on the Docking of Phytoconstituents of Betel Plant and Matcha Green Tea on SARS-CoV-2 date: 2021-04-14 journal: Data Brief DOI: 10.1016/j.dib.2021.107049 sha: bdacab992db847ac8a9d43f8c1a7c94c0d9a7efa doc_id: 875027 cord_uid: j1voihro Betel (Piper betle L.) and green tea (Camellia sinensis (L) O. Kuntze) have been used for a long time as traditional medicine. The docking of phytoconstituents contained in betel plant was evaluated against M(pro), and matcha green tea was evaluated against five target receptors of SARS-CoV-2 as follows: spike ectodomain structure (open state), receptor-binding domain (RDB), main protease (M(pro)), RNA-dependent RNA polymerase (RdRp), dan papain-like protease (PL(pro)). The evaluation was carried out based on the value of binding-free energy and the types of interactions of the amino acids at the receptors that interact with the ligands.  The data may be useful to researchers working on COVID-19 drug discovery and development;  The data provide promising phytoconstituents for betel and matcha green tea which could serve as potential clues for the development of future therapeutics for COVID-19. Plants are sources of phytomedicine which has the potential to be developed as antiviral agents for SARS-C0V-2, as has been reported by previous studies [1, 2] . Betel leaf and fruit contain many phytoconstituents which reveal its uses for various therapeutic purposes. The plant or its parts can be used for the treatment of various disorders in humans such as diabetes, fungal infection, microbial infection, inflammation, antihistaminic, antiulcer, and local anesthetic [3] . Matcha, which is a green tea preparation in powder form [4] , is known to have many benefits, including as a source of antioxidants and having antiviral activities [5] . The data described here include the binding free energy value (kcal/mol) of the phytoconstituents contained in betel leaf and matcha green tea which serve as ligands against various targets of SARS-CoV-2. Data on phytoconstituent from betel leaf were obtained from the results of Gas chromatography-mass spectrometry (GC-MS), while information about the phytoconstituent of matcha was obtained through literature searches. The data on the drug-likeness of the ligands based on Lipinski's rule of five are listed in Table 1 for betel leaf and fruit, and Table 2 for matcha green tea. The phytoconstituents of matcha green tea were obtained from the references listed in Table 2 . The data on binding free energy resulted from the docking of betel leaf and matcha green tea are presented in Tables 3 and 4, respectively. Tables 5 and 6 show the type of interaction and the interacting amino acids of the receptors with the ligands contained in betel plant and matcha green tea, respectively. The detail of interaction and visualization of the docking results of all phytoconstituents are provided in the supplementary data. The interaction visualization of the best 10 docking results of betel leaf and fruit phytoconstituents is provided in Figure 1 . The visualization of the interaction of matcha green tea with SARS-CoV-2 receptors is available from Supplementary data [6]. Table 5 Interacting The selection of receptors is based on the information contained in the literature. Five essentials enzyme and proteins of SARS-CoV-2 selected as receptors in this study were spike ectodomain structure (open state) (PDB code: 6VYB), receptor binding domain (RDB) (PDB code: 6YLA), main protease (M pro ) (PDB code: 6LU7), RNA-dependent RNA polymerase (RdRp) (PDB code: 6M71), and papain-like protease (PL pro ) (PDB code: 6WX4). The phytoconstituents of betel leaf which serve as ligands were based on GC-MS data [16] . The GC-MS procedure was carried out following the research conducted by Tumilaar et al. [17] . The phytoconstituents of matcha green tea were selected based on literature survey as listed in Table 2 . The structures of the receptor (M pro ) were retrieved from Protein Data Bank (http://www.rcsb.org) and opened in BIOVIA Discovery Studio Visualizer 2020 [18] . After removing the water molecules and native ligands, the receptor was saved in .pdb format. All the structures of the ligands were retrieved from PubChem (http://pubchem.ncbi.nlm.nih.gov) in .sdf format. The files were converted into .pdb format using Open Babel [19] . After adjusting the torque, the files were saved in .pdbqt format. Potential of plant bioactive compounds as SARS-CoV-2 main protease (M pro ) and spike (S) glycoprotein inhibitors: A molecular docking study Simal-Gandara, Biochemical and computational approach of selected phytocompounds from Tinospora crispa in the management of COVID-19 A review on Betel Leaf (PAN) Antioxidant activity of different forms of green tea: Loose leaf, bagged and matcha Antioxidant properties and nutritional composition of matcha green tea Supplementary dataset on the docking of phytoconstituents of matcha green tea on SARS-CoV-2 . Mendeley Data, V1 HPLC analyses of flavanols and phenolic acids in the fresh young shoots of tea (Camellia sinensis) grown in Australia Analysis of antioxidant activity, chlorogenic acid, and rutin content of Camellia sinensis infusions using response surface methodology optimization Volatile and non-volatile compounds in green tea affected in harvesting time and their correlation to consumer preference The qualitative analysis of the green tea extract using ESI-MS method Determination of flavonol glycosides in green tea, oolong tea and black tea by UHPLC compared to HPLC Determination of flavonol glycosides in tea samples by ultrahigh performance liquid chromatography-photodiode array detection-tandem mass spectrometry Green tea catechins: Their use in treating and preventing infectious diseases Genetic variation of flavonols, myricetin, and kaempferol in the Sri Lankan Tea (Camellia sinensis L.) and their health-promoting aspects Inhibititory effect of gastrointestinal lipolysis by green tea, coffee, and gomchui (Ligularia fischeri) tea during simulated digestion Supplementary dataset of betel plant GC-MS and docking results, Mendeley Data, V1, 2021 The potential of leaf extract of Pangium edule Reinw as HIV-1 protease inhibitor: A computational biology approach Discovery Studio Modeling Environment Open Babel: An open chemical toolbox AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading The authors declare that they have no known competing financial interests or personal relationships which have or could be perceived to have influenced the work reported in this article. Supplementary data to this article can be found at http://dx.doi.org/10.17632/w8h74c6hsy.1 and https://doi.org/10.17632/4dn4svm3jb.1 The work did not involve the use of endangered species of wild flora.