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.

Appraisals of the Bangladeshi Medicinal Plant Calotropis gigantea Used by Folk Medicine Practitioners in the Management of COVID-19: A Biochemical and Computational Approach.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first recognized in Wuhan in late 2019 and, since then, had spread globally, eventually culminating in the ongoing pandemic. As there is a lack of targeted therapeutics, there is certain opportunity for the scientific community to develop new drugs or vaccines against COVID-19 and so many synthetic bioactive compounds are undergoing clinical trials. In most of the countries, due to the broad therapeutic spectrum and minimal side effects, medicinal plants have been used widely throughout history as traditional healing remedy. Because of the unavailability of synthetic bioactive antiviral drugs, hence all possible efforts have been focused on the search for new drugs and alternative medicines from different herbal formulations. In recent times, it has been assured that the Mpro, also called 3CLpro, is the SARS-CoV-2 main protease enzyme responsible for viral reproduction and thereby impeding the host's immune response. As such, Mpro represents a highly specified target for drugs capable of inhibitory action against coronavirus disease 2019 (COVID-19). As there continue to be no clear options for the treatment of COVID-19, the identification of potential candidates has become a necessity. The present investigation focuses on the in silico pharmacological activity of Calotropis gigantea, a large shrub, as a potential option for COVID-19 Mpro inhibition and includes an ADME/T profile analysis of that ligand. For this study, with the help of gas chromatography-mass spectrometry analysis of C. gigantea methanolic leaf extract, a total of 30 bioactive compounds were selected. Our analyses unveiled the top four options that might turn out to be prospective anti-SARS-CoV-2 lead molecules; these warrant further exploration as well as possible application in processes of drug development to combat COVID-19.

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.