Gas chromatography-mass spectrometry (GC-MS) profiling of aqueous methanol fraction of Plagiochasma appendiculatum Lehm. & Lindenb. and Sphagnum fimbriatum Wilson for probable antiviral potential.

The bryophytes consist of liverworts, mosses, and hornworts, among which the liverworts are quite different in having cellular oil bodies and contain numerous terpenoids, acetogenins, quinones, phenylpropanoids, flavonoids, etc. These metabolites exhibit interesting biological activity such as allergenic response, insecticide, cytotoxic, neurotrophic, antimicrobial, and anti-HIV actions, etc. Though several bioactive compounds have been isolated in many liverworts, yet most of the liverworts have been unexplored till date regarding their phytochemistry. The ability of liverworts to generate a wide range of important phytochemicals makes them a hoard of bioactive compounds. In the past, a few species of bryophytes have been evaluated against a few viruses and interesting results were obtained that showed their role as an immunity enhancer against viral infection. The phytoconstituents found in liverworts and mosses can be useful to increase human immunity against a variety of viruses, including SARS-CoV-2. Keeping this in view, one of the most developed and robust metabolomics technologies, Gas chromatography-mass spectroscopy (GC-MS) was used to estimate the various phytoconstituents found in a commonly growing thalloid liverwort, Plagiochasma appendiculatum, and moss Sphagnum fimbriatum. The obtained profiles were appraised for their bioactive potential and probable role as antiviral agents.

Interaction of Bioactive Compounds of Moringa oleifera Leaves with SARS-CoV-2 Proteins to Combat COVID-19 Pathogenesis: a Phytochemical and In Silico Analysis.

Novel SARS-CoV-2 claimed a large number of human lives. The main proteins for viral entry into host cells are SARS-CoV-2 spike glycoprotein (PDB ID: 6VYB) and spike receptor-binding domain bound with ACE2 (spike RBD-ACE2; PDB ID: 6M0J). Currently, specific therapies are lacking globally. This study was designed to investigate the bioactive components from Moringa oleifera leaf (MOL) extract by gas chromatography-mass spectroscopy (GC-MS) and their binding interactions with spike glycoprotein and spike RBD-ACE2 protein through computational analysis. GC-MS-based analysis unveiled the presence of thirty-seven bioactive components in MOL extract, viz. polyphenols, fatty acids, terpenes/triterpenes, phytosterols/steroids, and aliphatic hydrocarbons. These bioactive phytoconstituents showed potential binding with SARS-CoV-2 spike glycoprotein and spike RBD-ACE2 protein through the AutoDock 4.2 tool. Further by using AutoDock 4.2 and AutoDock Vina, the top sixteen hits (binding energy ≥ - 6.0 kcal/mol) were selected, and these might be considered as active biomolecules. Moreover, molecular dynamics simulation was determined by the Desmond module. Interestingly two biomolecules, namely ß-tocopherol with spike glycoprotein and ß-sitosterol with spike RBD-ACE2, displayed the best interacting complexes and low deviations during 100-ns simulation, implying their strong stability and compactness. Remarkably, both ß-tocopherol and ß-sitosterol also showed the drug- likeness with no predicted toxicity. In conclusion, these findings suggested that both compounds ß-tocopherol and ß-sitosterol may be developed as anti-SARS-CoV-2 drugs. The current findings of in silico approach need to be optimized using in vitro and clinical studies to prove the effectiveness of phytomolecules against SARS-CoV-2.

The antioxidant properties and microbial load of Moringa oleifera leaves dried using a prototype convective air-dryer.

The recent COVID-19 pandemic resulted in major postharvest losses because most fresh produce could not be sold. Drying is an important thermal-based food preservation method which could have prolonged the shelf-life of these produce, but most drying technologies are costly, and cannot be afforded by small-time farmers. From this context, we were interested in evaluating the drying of Moringa oleifera leaves (MOL) using a low-cost self-built prototype convective-air dryer (CAD), alongside conventional drying methods for its antioxidant properties, microbial load and phytoconstituents. Results showed total polyphenol content was the highest (p < 0.05) in our CAD samples, and it retained among the highest total flavonoid content, total antioxidant capacity, total alkaloid content and DPPH radical scavenging activity. Furthermore, methanolic CAD extract presented lower coliform and yeast and mold count than the aqueous CAD extract. We also briefly explored MOL as a sanitizer where the microbial load of the methanolic extract was comparable (p > 0.05) with several commercial non-alcoholic sanitizers, indicating its commercialization potential as a bio-friendly sanitizer. Finally, using GC-MS, we are the first to report (best of our knowledge) on the presence of caprolactam, an important bio-medical field compound, in the CAD sample's aqueous extract.

A new strategy for butanol extraction from COVID-19 mask using catalytic pyrolysis process over ZSM-5 zeolite catalyst and its kinetic behaviour

This research aims to develop a new thermochemical strategy to extract butane from the billions of wasted Covid-19 masks that are generated every month. The experiments were conducted with 3-ply face masks (3PFM) over ZSM-5 zeolite with different ratios of ZSM-5 to 3PFM (w/w: 6, 12, 25, and 50 wt.%) using thermogravimetry (TGA) at different heating conditions. Also, the effect of ZSM-5 concentration and heating rates was examined using TG-FTIR and GC-MS measurements. Besides, the kinetics behaviour of the developed strategy was modelled using linear and nonlinear isoconversional modelling techniques, thus calculating the activation energy (Ea) for each conversion region. Finally, all required parameters to fit TGA and differential scanning calorimetry (DTG) experimental curves were estimated using the distributed activation energy (DAEM) and the independent parallel reactions (IPR) techniques, respectively. The results showed that the decomposed samples are very rich in aromatic and aliphatic (-C-H) compounds. Meanwhile, and based on GC-MS results, butanol compound was the basic component in the generated compounds with abundance of 31% at 25 wt.% of ZSM-5 at lowest heating rate (5 ˚C/min), whereas the average Ea at 25% of ZSM-5 (sample enriched with butanol) was estimated in the ranges 158-187 kJ mol−1 (linear methods with R2 > 0.96) and 167-169 kJ/mol (nonlinear methods with R2 > 0.98). Finally, DAEM and IPR succeeded to simulate TGA and DTG curves of ZSM-5/3PFM samples with very small deviation. Based on that, the catalytic pyrolysis strategy over ZSM-5 zeolite can be used effectively to dispose of Covid-19 masks and to convert them into butanol compound that can be used as a liquid fuel and lubricant.

Phytoconstituents from Moringa oleifera fruits target ACE2 and open spike glycoprotein to combat SARS-CoV-2: An integrative phytochemical and computational approach.

Therapeutic drugs based on natural products for the treatment of SARS-CoV-2 are currently unavailable. This study was conducted to develop an anti-SARS-CoV-2 herbal medicine to face the urgent need for COVID-19 treatment. The bioactive components from ethanolic extract of Moringa oleifera fruits (MOFs) were determined by gas chromatography-mass spectroscopy (GC-MS). Molecular-docking analyses elucidated the binding effects of identified phytocomponents against SARS-CoV-2 spike glycoprotein (PDB ID: 6VYB) and human ACE2 receptor (PDB ID: 1R42) through the Glide module of Maestro software. GC-MS analysis unveiled the presence of 33 phytocomponents. Eighteen phytocomponents exhibited good binding affinity toward ACE2 receptor, and thirteen phytocomponents had a high affinity with spike glycoprotein. This finding suggests that the top 11 hits (Docking score ≥ -3.0 kcal/mol) could inhibit SARS-CoV-2 propagation. Intriguingly, most of the phytoconstituents displayed drug-likeness with no predicted toxicity. However, further studies are needed to validate their effects and mechanisms of action. PRACTICAL APPLICATIONS: Moringa oleifera (MO) also called "drumstick tree" has been used as an alternative food source to combat malnutrition and may act as an immune booster. GC-MS analysis unveiled that ethanolic extract of Moringa oleifera fruits (MOFs) possessed 33 active components of pyridine, aromatic fatty acid, oleic acid, tocopherol, methyl ester, diterpene alcohol, triterpene and fatty acid ester and their derivatives, which have various pharmacological and medicinal values. Virtual screening study of phytocomponents of MOF with human ACE2 receptor and SARS-CoV-2 spike glycoprotein exhibited good binding affinity. Based on molecular docking, the top 11 hits (Docking score ≥-3.0 kcal/mol) might serve as potential lead molecules in antiviral drug development. Intriguingly, most of the phytoconstituents displayed drug-likeness with no predicted toxicity. Thus, MOF might be used as a valuable source for antiviral drug development to combat COVID-19, an ongoing pandemic.