A computational simulation appraisal of banana lectin as a potential anti-SARS-CoV-2 candidate by targeting the receptor-binding domain.

BACKGROUND: The ongoing concern surrounding coronavirus disease 2019 (COVID-19) primarily stems from continuous mutations in the genome of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), leading to the emergence of numerous variants. The receptor-binding domain (RBD) in the S1 subunit of the S protein of the virus plays a crucial role in recognizing the host's angiotensin-converting enzyme 2 (hACE2) receptor and facilitating cell membrane fusion processes, making it a potential target for preventing viral entrance into cells. This research aimed to determine the potential of banana lectin (BanLec) proteins to inhibit SARS-CoV-2 attachment to host cells by interacting with RBD through computational modeling. MATERIALS AND METHODS: The BanLecs were selected through a sequence analysis process. Subsequently, the genes encoding BanLec proteins were retrieved from the Banana Genome Hub database. The FGENESH online tool was then employed to predict protein sequences, while web-based tools were utilized to assess the physicochemical properties, allergenicity, and toxicity of BanLecs. The RBDs of SARS-CoV-2 were modeled using the SWISS-MODEL in the following step. Molecular docking procedures were conducted with the aid of ClusPro 2.0 and HDOCK web servers. The three-dimensional structures of the docked complexes were visualized using PyMOL. Finally, molecular dynamics simulations were performed to investigate and validate the interactions of the complexes exhibiting the highest interactions, facilitating the simulation of their dynamic properties. RESULTS: The BanLec proteins were successfully modeled based on the RNA sequences from two species of banana (Musa sp.). Moreover, an amino acid modification in the BanLec protein was made to reduce its mitogenicity. Theoretical allergenicity and toxicity predictions were conducted on the BanLecs, which suggested they were likely non-allergenic and contained no discernible toxic domains. Molecular docking analysis demonstrated that both altered and wild-type BanLecs exhibited strong affinity with the RBD of different SARS-CoV-2 variants. Further analysis of the molecular docking results showed that the BanLec proteins interacted with the active site of RBD, particularly the key amino acids residues responsible for RBD's binding to hACE2. Molecular dynamics simulation indicated a stable interaction between the Omicron RBD and BanLec, maintaining a root-mean-square deviation (RMSD) of approximately 0.2 nm for a duration of up to 100 ns. The individual proteins also had stable structural conformations, and the complex demonstrated a favorable binding-free energy (BFE) value. CONCLUSIONS: These results confirm that the BanLec protein is a promising candidate for developing a potential therapeutic agent for combating COVID-19. Furthermore, the results suggest the possibility of BanLec as a broad-spectrum antiviral agent and highlight the need for further studies to examine the protein's safety and effectiveness as a potent antiviral agent.

Biosynthetic gene cluster profiling from North Java Sea Virgibacillus salarius reveals hidden potential metabolites.

Virgibacillus salarius 19.PP.SC1.6 is a coral symbiont isolated from Indonesia's North Java Sea; it has the ability to produce secondary metabolites that provide survival advantages and biological functions, such as ectoine, which is synthesized by an ectoine gene cluster. Apart from being an osmoprotectant for bacteria, ectoine is also known as a chemical chaperone with numerous biological activities such as maintaining protein stability, which makes ectoine in high demand in the market industry and makes it beneficial to investigate V. salarius ectoine. However, there has been no research on genome-based secondary metabolite and ectoine gene cluster characterization from Indonesian marine V. salarius. In this study, we performed a genomic analysis and ectoine identification of V. salarius. A high-quality draft genome with total size of 4.45 Mb and 4426 coding sequence (CDS) was characterized and then mapped into the Cluster of Orthologous Groups (COG) category. The genus Virgibacillus has an "open" pangenome type with total of 18 genomic islands inside the V. salarius 19.PP.SC1.6 genome. There were seven clusters of secondary metabolite-producing genes found, with a total of 80 genes classified as NRPS, PKS (type III), terpenes, and ectoine biosynthetic related genes. The ectoine gene cluster forms one operon consists of ectABC gene with 2190 bp gene cluster length, and is successfully characterized. The presence of ectoine in V. salarius was confirmed using UPLC-MS/MS operated in Multiple Reaction Monitoring (MRM) mode, which indicates that V. salarius has an intact ectoine gene clusters and is capable of producing ectoine as compatible solutes.

Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2.

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causing COVID-19 continues to mutate. Numerous studies have indicated that this viral mutation, particularly in the receptor-binding domain area, may increase the viral affinity for human angiotensin-converting enzyme 2 (hACE2), the receptor for viral entry into host cells, thereby increasing viral virulence and transmission. In this study, we investigated the binding affinity of SARS-CoV-2 variants (Delta plus, Iota, Kappa, Mu, Lambda, and C.1.2) on hACE2 using computational modeling with a protein-protein docking approach. The simulation results indicated that there were differences in the interactions between the RBD and hACE2, including hydrogen bonding, salt bridge interactions, non-bonded interactions, and binding free energy differences among these variants. Molecular dynamics simulations revealed that mutations in the RBD increase the stability of the hACE2-spike protein complex relative to the wild type, following the global stability trend and increasing the binding affinity. The value of binding-free energy calculated using molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) indicated that all mutations in the spike protein increased the contagiousness of SARS-CoV-2 variants. The findings of this study provide a foundation for developing effective interventions against these variants. Computational modeling elucidates that the spike protein of SARS-CoV-2 variants binds considerably stronger than the wild-type to hACE2.

Transcriptome dataset of ethylene-treated Klutuk Wulung banana.

Klutuk Wulung banana (Musa balbisiana Colla, BB Group) is a climacteric fruit whose ripening is influenced by ethylene production. This banana fruit has a relatively slow ripening process time and long shelf-life compared with A genome banana (Musa acuminata, AA). Bananas are usually harvested at a pre-climacteric stage and ripened artificially by exogenous ethylene. Hence, the application of exogenous ethylene at the pre-climacteric stage can accelerate the Klutuk Wulung banana ripening. However, there is no report regarding the effect of exogenous ethylene treatment on Klutuk Wulung banana global gene expression. The knowledge of global gene expression of ethylene treated Klutuk Wulung banana will help to understand this fruit ripening process. In this study, global gene expression data of untreated and ethylene treated Klutuk Wulung banana fruit during ripening were available. Total RNA was extracted from fruit pulp for differential expressed gene analysis using RNA-Seq. The RNA-Seq results obtained were ranged from 34,565,252 to 44,752,129 total reads, with 80.5% to 86.7% of reads were mapped against Klutuk Wulung banana genome reference derived from The Banana Genome Hub. In total, 29,968,128 to 37,776,907 transcripts were detected. The transcriptome data discussed in this article were deposited into NCBI's Gene Expression Omnibus (GEO) Series with an accession number GSE162077. These data can be used as information to identify gene candidates involved in fruit ripening for the application in banana postharvest program.

Carrageenan Edible Coating Application Prolongs Cavendish Banana Shelf Life.

Banana is very important for both food and economic securities in many tropical and subtropical countries, because of its nutritional values. However, banana fruit is a climacteric fruit which has short shelf life, so an alternative method to delay its ripening is needed. Our group has used carrageenan as an edible coating to delay banana fruit ripening. In this study, the effect of different concentrations of carrageenan and storage temperatures on Cavendish banana shelf life and fruit quality was evaluated. The fruits were treated with 0.5%, 1.0%, and 1.5% carrageenan and stored at two different temperatures, 26°C and 20°C. Carrageenan functional groups in banana peel samples as well as changes in surface structure of banana peel, color, weight loss, pulp to peel ratio, total soluble solid, and levels of MaACS1 and MaACO1 gene expression were analyzed. Result showed that the optimum condition to extend shelf life and maintain fruit quality was by treating the banana fruits with 1.5% carrageenan and storing them at a cool temperature (20°C). In addition, the result obtained from this study suggested that carrageenan can be used as edible coating to extend the shelf life of banana fruits (Musa acuminata AAA group).

Dataset of Cavendish banana transcriptome in response to chitosan coating application.

Banana is a climacteric fruit and its ripening process is greatly influenced by presence of ethylene. This physiological climacteric characteristic of banana fruit leads to a fast ripening and a short shelf-life. Application of edible coating such as chitosan aims to prolong fruit shelf life. The knowledge on gene expression will help to understand the fruit ripening process itself and chitosan effect on global gene expression. Global gene expression data of chitosan treated and control of Cavendish banana during fruit ripening were provided. Total RNA was isolated from banana pulp for differential gene expression analysis. The RNA-sequencing generated ranged from 16,155,947 to 23,587,110 total reads, with 75.8%-83.8% of reads were mapped against the genome reference. In total, 33,797-35,944 transcripts were detected. The transcriptomics data discussed in this publication are accessible through NCBI's Gene Expression Omnibus with GEO Series accession number GSE139457. These data provide information to identify candidate genes involved in fruit ripening in response to chitosan coating to design a better banana postharvest management.

Dataset of microbial community structure in alcohol sprayed banana associated with ripening process.

Banana ripening is a complex molecular process that produces visible changes in the texture, aroma, taste and nutritional content. Ripening is controlled by genetic code, metabolic pathway and associated microbiome. We reported the microbial community structure during banana ripening with alcohol treatment to discover endophytic and epiphytic microbes. We observed the pulp and peel from the first and seventh days of Cavendish (Musa acuminata cv. Cavendish) from mature green fruit and treated with 70% alcohol or distilled water sum up to eight samples and applied the 16S rRNA Illumina sequencing from V3-V4 gene region. After quality check 144,368 sequences were obtained in the dataset comprising a total read length of 1,237,805 base pairs. A sum of 199 genera were successfully isolated, with genera Alcaligenes was the most dominant genera at 56.65% and followed by more than 1% were genera Acinetobacter, Enhydrobacter, Pseudomonas, Stenotrophomas, Thermus, and Aerococcus using mothur pipelines. The highest diversity sample with 101 unique genera was belongs to distilled water treated raw bananas peel (NN1K) and the lowest diversity at 38 was belongs to distilled water treated ripe bananas pulp (NN7D). The metagenome data are available at NCBI Sequence Read Archive (SRA) database and Biosample under accession number PRJNA590572. The data contribute to discover different bacterial communities during post-harvest treatment.

Data on banana transcriptome in response to blood disease infection.

Blood disease of Banana (BDB) is one of the prevalent disease caused by Ralstonia syzygii subsp. celebesensis (Rsc) which cause substantial loss on banana production in Indonesia. To date, the genetic basis of plant defense mechanism caused by blood disease in banana is not available. As a matter of fact, the knowledge of global gene expression will provide important information on plant response to the pathogen infection. Data from transcriptomic analysis in response to blood disease infection from Musa acuminata cv. Mas Kirana (AA group), representing the A genome, and Musa balbisiana cv. Klutuk (BB group), representing the B genome, were firstly reported. The transcriptome data discussed in this publication are accessible through NCBI's Gene Expression Omnibus with GEO Series accession number GSE138749. These data provide the basis for further investigation on the global gene expression which is pivotal to understand the mechanism of disease resistance from two banana genomes in response to blood disease infection.