Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach.

Before entering the cell, the SARS-CoV-2 spike glycoprotein receptor-binding domain (RBD) binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is a critical target for the development of antiviral agents. Recent studies have discovered that SARS-CoV-2 variants with mutations in the RBD have spread globally. The purpose of this in silico study was to determine the potential of a fruit bromelain-derived peptide. DYGAVNEVK. to inhibit the entry of various SARS-CoV-2 variants into human cells by targeting the hACE binding site within the RBD. Molecular docking analysis revealed that DYGAVNEVK interacts with several critical RBD binding residues responsible for the adhesion of the RBD to hACE2. Moreover, 100 ns MD simulations revealed stable interactions between DYGAVNEVK and RBD variants derived from the trajectory of root-mean-square deviation (RMSD), radius of gyration (Rg), and root-mean-square fluctuation (RMSF) analysis, as well as free binding energy calculations. Overall, our computational results indicate that DYGAVNEVK warrants further investigation as a candidate for preventing SARS-CoV-2 due to its interaction with the RBD of SARS-CoV-2 variants.

Data on the docking of phytoconstituents of betel plant and matcha green tea on SARS-CoV-2.

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 the betel plant was evaluated against Mpro, 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 (Mpro), RNA-dependent RNA polymerase (RdRp), dan papain-like protease (PLpro). 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.

Ethnobotanical dataset on local edible fruits in North Sulawesi, Indonesia.

This dataset describes the knowledge of local people in North Sulawesi on local edible fruits which can be eaten raw or used as medicine. North Sulawesi is located in the Wallacea zone [1,2] and has a high biodiversity of local fruits that are not yet fully exploited. Fruits are available as rich sources of vitamins, fibres, minerals, and phytochemicals [3] for local people's diet and health. Ethnobotany was used to collect data for the documentation of local knowledge on the existence, the use, and conservation practices of local fruits using semi-structured and structured interviews and questionnaire. There were 27 recorded families of local edible fruits, predominated by Myrtaceae and Anacardiaceae. Some fruits were found abundantly, but some were rarely found, especially those which were endemic to North Sulawesi. The fruit trees were mostly self-grown, and the fruits were eaten by the community themselves. In general, they were well aware of the types of local fruits that could be eaten raw. Knowledge of local fruits were passed on from generation to generation. Most people claimed that local fruits which could be eaten raw were also used for medicine and maintaining health. Most of the local fruits used as medicines were not made as medicinal preparations, but eaten raw or cooked. However, most people did not know exactly about the efficacy of the fruits. Types of diseases that were claimed to be cured by using local fruit among others were sprue, high cholesterol and digestive disorders. The possibility of future youth generations to consume these fruits was very high, according to most people. But they were worried that the younger generation in the future would prefer imported fruits. The community in general knew that these local fruits needed to be conserved, but they did not yet know how to maintain the existence of these local fruits in the future, apart from their current practices.