The massive outbreak of Novel Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV-2) has turned out to be a serious global health issue worldwide. Currently, no drugs or vaccines are available ...for the treatment of COVID-19. The current computational study was attempted to identify a novel therapeutic inhibitor against novel SARS-CoV-2 using in silico drug discovery pipeline.
In the present study, the human angiotensin-converting enzyme 2 (ACE2) receptor was the target for the designing of drugs against the deadly virus. The 3D structure of the receptor was modeled & validated using a Swiss-model, Procheck & Errat server. A molecular docking study was performed between a group of natural & synthetic compounds having proven anti-viral activity with ACE2 receptor using Autodock tool 1.5.6. The molecular dynamics simulation study was performed using Desmond
to evaluate the stability and interaction of the ACE2 receptor with a ligand.
Based on the lowest binding energy, confirmation, and H-bond interaction, cinnamic acid (-5.20 kcal/mol), thymoquinone (-4.71 kcal/mol), and andrographolide (Kalmegh) (-4.00 kcal/mol) were screened out showing strong binding affinity to the active site of ACE2 receptor. MD simulations suggest that cinnamic acid, thymoquinone, and andrographolide (Kalmegh) could efficiently activate the biological pathway without changing the conformation in the binding site of the ACE2 receptor. The bioactivity and drug-likeness properties of compounds show their better pharmacological property and safer to use.
The study concludes the high potential of cinnamic acid, thymoquinone, and andrographolide against the SARS-CoV-2 ACE2 receptor protein. Thus, the molecular docking and MD simulation study will aid in understanding the molecular interaction between ligand and receptor binding site, thereby leading to novel therapeutic intervention.
Nowadays, increasing population, widespread urbanization, rise in living standards together with versatile use of polymers have caused non-biodegradable polymeric wastes affecting the environment a ...chronic global problem, simultaneously, the existing high energy demand in our society is a matter of great concern. Hence forth, this review article provides an insight into the technological approach of pyrolysis emphasizing catalytic pyrolysis for conversion of polymeric wastes into energy products and presents an alternative waste management technique which is a leap towards developing sustainable environment. Pyrolysis of waste non-biodegradable polymer materials involves controlled thermal decomposition in the absence of oxygen, cracking their macromolecules into lower molecular weight ones, resulting into the formation of a wide range of products from hydrogen, hydrocarbons to coke. Nanocatalyzed pyrolysis is a recommended solution to the low thermal conductivity of polymers, promoting faster reactions in breaking the C-C bonds at lower temperatures, denoting less energy consumption and enabling enhancement in the process selectivity, whereby higher value added products are generated with increased yield. Nanotechnology plays an indispensable role in academic research as well as in industrial applications. Existing reviews illustrate that one of the oldest application field of nanotechnology is in the arena of nanocatalysis. Nanocatalysis closes the gap between homo and heterogeneous catalyses while combines their advantageous characteristics and positive aspects, reducing the respective drawbacks. During the current nanohype, nanostructured catalysts are esteemed materials and their exploration provide promising solutions for challenges from the perspective of cost and factors influencing catalytic activity, due to their featured high surface area to volume ratio which render enhanced properties with respect to the bulk catalyst.
Lignocellulose is a rich and sustainable globally available carbon source and is considered a prominent alternative raw material for producing biofuels and valuable chemical compounds. Enzymatic ...hydrolysis is one of the crucial steps of lignocellulose degradation. Cellulolytic and hemicellulolytic enzyme mixes produced by different microorganisms including filamentous fungi, yeasts and bacteria, are used to degrade the biomass to liberate monosaccharides and other compounds for fermentation or conversion to value-added products. During biomass pretreatment and degradation, toxic compounds are produced, and undesirable carbon catabolic repression (CCR) can occur. In order to solve this problem, microbial metabolic pathways and transcription factors involved have been investigated along with the application of protein engineering to optimize the biorefinery platform. Engineered Microorganisms have been used to produce specific enzymes to breakdown biomass polymers and metabolize sugars to produce ethanol as well other biochemical compounds. Protein engineering strategies have been used for modifying lignocellulolytic enzymes to overcome enzymatic limitations and improving both their production and functionality. Furthermore, promoters and transcription factors, which are key proteins in this process, are modified to promote microbial gene expression that allows a maximum performance of the hydrolytic enzymes for lignocellulosic degradation. The present review will present a critical discussion and highlight the aspects of the use of microorganisms to convert lignocellulose into value-added bioproduct as well combat the bottlenecks to make the biorefinery platform from lignocellulose attractive to the market.
Milk adulteration with synthetic chemicals is a serious concern for human health. Urea is added in milk which causes severe stomach ailments. Potential of attenuated total reflectance (ATR)-Fourier ...transform infrared (FTIR) spectroscopy was evaluated for rapid detection and quantification of added urea in milk. Altogether, 210 spectra (4000–700 cm⁻¹) of milk adulterated with known urea concentration (viz., 100 ppm, 500 ppm, 700 ppm, 900 ppm, 1300 ppm, and 2000 ppm) were analyzed. The spectral range of 1670–1564 cm⁻¹comprising four smaller spectral regions (1670–1653, 1649–1621, 1615–1580, and 1594–1564 cm⁻¹) showed clear differences in absorption values. Pattern recognition analysis using Soft Independent Modeling of Class Analogy (SIMCA) provided well-separated clusters, viz., pure milk and urea <900 ppm and urea >900 ppm. Quantity of urea was best predicted in the spectral range of 1649–1621 and 1611–1580 cm⁻¹using partial least square (PLS) regression with coefficient of determination 0.906 and 0.879 for calibration and validation, respectively.
Pyrolysis of dry kitchen waste (KW) has been investigated using TGA/DTG, DSC, and lab-scale fixed-bed pyrolyser. Thermal characterization of the dry kitchen waste (KW) was carried out using standard ...protocols. The pyrolysis has been carried out at three different heating rates of 15, 20, and 40 °C/min from room temperature to 1000 °C. Kinetic analysis of the pyrolysis process using TGA data has been carried using iso-conversional model-free methods of Flynn-Wall-Ozawa (FWO), Kissinger–Akahira–Sunose (KAS), Tang, and Starink methods as well as model fitting method of Coats–Redfern. The pyrolysis for liquid yield (bio-oil) of pelletized KW was also performed at 400, 450, 500, 550, and 600 °C at a single heating rate of 15 °C/min in an inert atmosphere using a lab-scale fixed-bed pyrolyser. The maximum bio-oil yield (29.52%) was obtained at 500 °C. The FTIR results indicated the presence of alcoholic, phenolic, ester, and oxygenated group containing compounds, and GCMS results also indicated the presence of varying amounts of several organic molecules. The calorific value of the bio-oil was found to be 24 MJ/kg.
Graphical abstract
Calotropis procera
(CP; Apocynaceae) is reported to have several neuroprotective activities however it’s anti-depressant activity yet to be established. Therefore, the present study was proposed to ...evaluate the anti-depressant activity of the standardized ethanolic extract of CP (ECP) in chronic unpredictable mild stress (CUMS) paradigm exposed male rats. Animals were exposed to CUMS from day-1 (D-1) to D-28 except control group animals of the experimental schedule. ECP (50, 100 and 200 mg/kg, p.o.) and Imipramin (15.0 mg/kg, p.o.) were administered for seven consecutive days after CUMS paradigm. On D-35, ECP (200 mg/kg) significantly attenuated immobility period of the animals in both forced-swim and tail suspension and improved behavioural parameters in open-field and anhedonia in sucrose feeding tests. ECP (200 mg/kg) attenuated CUMS-induced hyperactivity of HPA-axis function. Further, ECP (200 mg/kg) mitigated CUMS-induced decrease in serotonin (5-HT), increase in 5-hydroxy indole acetic acid (5-HIAA) and increase in the ratio of 5-HIAA/5-HT in hippocampus and pre-frontal cortex. The CUMS-induced decrease in the level of expression of BDNF was significantly reversed with ECP (200 mg/kg) treatment. Moreover, ECP (200 mg/kg) significantly reduced the CUMS-induced decrease in the mitochondrial function and integrity in terms of level of formazan formed and intensity of tetramethyl rhodamine methylester dye in both the brain regions respectively. Therefore, ECP (200 mg/kg) mitigates CUMS-induced alterations in the behaviours, HPA-axis function, serotonergic activity, neurogenesis and mitochondrial function in the rodents. Thus, it can be assumed that ECP could be a potential alternative candidate in the management of depression.
The biomass to biofuels production process is green, sustainable, and an advanced technique to resolve the current environmental issues generated from fossil fuels. The production of biofuels from ...biomass is an enzyme mediated process, wherein β-glucosidase (BGL) enzymes play a key role in biomass hydrolysis by producing monomeric sugars from cellulose-based oligosaccharides. However, the production and availability of these enzymes realize their major role to increase the overall production cost of biomass to biofuels production technology. Therefore, the present review is focused on evaluating the production and efficiency of β-glucosidase enzymes in the bioconversion of cellulosic biomass for biofuel production at an industrial scale, providing its mechanism and classification. The application of BGL enzymes in the biomass conversion process has been discussed along with the recent developments and existing issues. Moreover, the production and development of microbial BGL enzymes have been explained in detail, along with the recent advancements made in the field. Finally, current hurdles and future suggestions have been provided for the future developments. This review is likely to set a benchmark in the area of cost effective BGL enzyme production, specifically in the biorefinery area.
Agro-industrial residues and by-products are a crescent environmental problem since they are often discarded without proper treatment, and still have growing production. These residues are rich from ...a nutritional point of view and contain various industrial relevant compounds, such as phenolic compounds, fibers, vitamins, sugars and others. The crescent worrying about environmental issues has led researchers and industries to focus on “eco-friendly” solutions for everyday problems. In this sense, the use of enzymes for the valorization of agro-industrial residues is a safe and green alternative technology. Hence, this review aims to show the enzyme potential for the use and valorization of several agro-industrial residues, focusing on the most produced residues worldwide, such as fruits, grains and lignocellulosic residues, as well as a brief explanation of microbial enzymes, its production and optimization, altogether with tools to identify producing microorganisms.
Abstract
Synthesis of nanomaterials following green routes have drawn much attention in recent years due to the low cost, easy and eco-friendly approaches involved therein. Therefore, the current ...study is focused towards the synthesis of Fe
3
O
4
/α-Fe
2
O
3
nanocomposite using waste pulp of Jamun (
Syzygium cumini
) and iron nitrate as the precursor of iron in an eco-friendly way. The synthesized Fe
3
O
4
/α-Fe
2
O
3
nanocomposite has been extensively characterized through numerous techniques to explore the physicochemical properties, including X-ray diffraction, Fourier transform infrared spectroscopy, Raman spectroscopy, Ultraviolet-Vis spectroscopy, field emission scanning electron microscope, high resolution transmission electron microscope and vibrating sample magnetometer. Further, efficiency of the Fe
3
O
4
/α-Fe
2
O
3
nanocomposite has been evaluated to improve the incubation temperature, thermal/pH stability of the crude cellulase enzymes obtained from the lab isolate fungal strain
Cladosporium cladosporioides
NS2 via solid state fermentation. It is found that the presence of 0.5% Fe
3
O
4
/α-Fe
2
O
3
nanocomposite showed optimum incubation temperature and thermal stability in the long temperature range of 50–60 °C for 15 h along with improved pH stability in the range of pH 3.5–6.0. The presented study may have potential application in bioconversion of waste biomass at high temperature and broad pH range.
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