Molecular dynamics-driven exploration of peptides targeting SARS-CoV-2,with special attention on ACE2,S protein,M^(pro),and PL^(pro):A review

Molecular dynamics(MD)simulation is a computational technique that analyzes the movement of a system of particles over a given period.MD can provide detailed information about the fluctuations and conformational changes of biomolecules at the atomic level over time.In recent years,MD has been widely applied to the discovery of peptides and peptide-like molecules that may serve as severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)inhibitors.This review summarizes recent advances in such explorations,focusing on four protein targets:angiotensin-converting enzyme 2(ACE2),spike protein(S protein),main protease(M^(pro)),and papain-like protease(PL^(pro)).These four proteins are important druggable targets of SARS-CoV-2 because of their roles in viral entry,maturation,and infectivity of the virus.A review of the literature revealed that ACE2,S protein,and M^(pro) have received more attention in MD research than PL^(pro).Inhibitors of the four targets identified by MD simulations included peptides derived from food and other bioresources,peptides designed using the targets as templates,and peptide-like molecules retrieved from databases.Many of the inhibitors have yet to be validated in experimental assays for potency.Nevertheless,the role of MD simulation as an efficient tool in the early stages of anti-SARS-CoV-2 drug discovery agents has been demonstrated.

Recent advances in functional utilisation of environmentally friendly and recyclable high-performance green biocomposites: A review

Humans have relied on biomass for survival and development since the Stone Age. All aspects of human needs for materials are covered by tools, fuel, and buildings. Nowadays, metals and petroleum-based materials are widely used in highly developed industries. Unfortunately, environmental contamination and the loss of natural resources have led to the reemergence of biomass resources as efficient and sustainable energy sources. Notably, simple and direct applications can no longer meet the demand for functionalization, high performance of materials and construction materials. Therefore, it is imperative to modify biomass and combine its utilisation to produce functionalization and high performance materials. For example, construction materials with superior mechanical properties and water resistance can be produced by reinforcing fibres to facilitate crosslinking. Water-oil separation or adsorption effects of hydrogels and aerogels are determined by the porosity and lightness of biomass, biocomposite conductor is prepared by chimaeric conductive material. Here, we review the approaches that have been taken to devise an environmentally friendly yet fully recyclable and sustainable functionalised biocomposites from biomass and its potential directions for future research.

Vinyl chloride accident unleashes a toxic legacy

A railroad accident on February 3,2023,led to the release and combustion of 115,580 gallons,equivalent to over 437,000 L,of vinyl chloride monomer(VCM)in East Palestine,Ohio[1].This monomer is used in polyvinyl chloride(PVC)production,and its burning produces additional toxins such as hydrochloric acid and lethal phosgene,known as a notorious chemical weapon during World War I[2].Acute exposure to these chemicals causes immediate adverse effects on local ecosystems,including the deaths of wild and farmed animals and pets.

The environmental threats from lead ammunition

Lead(Pb)is an extremely toxic persistent element,considered a factor in the fall of the Roman Empire 2000 years ago due to its use in plumbing and as a wine sweetener[1].The effects of lead include adverse neurological effects,reproductive impairment,and anaemia[2].One continuing source of lead in the environment is lead ammunition,which presents health risks to consumers of game meat,including humans,predatory and scavenging birds,and other animals.

Microplastics pollution:Economic loss and actions needed

Microplastics originate from plastic bottles of water and soft drink,plastic bags,tire wear,plastic agricultural mulches and 3D printing[1,2].These small fragments of wastes being 1μm to 5 mm pollute the environment and threaten human health and ecosystem services including crops and others,leading to economic losses[1–3].It is predicted that by 2030,plastic productions will be leading environmental pollution in terms of carbon footprint and toxic chemicals[4],making U.S.the world’s largest plastic waste generator[5].Based on reports from the United Nations Environment Assembly(UNEA)and the United Nations Environmental Program(UNEP),plastics in the environment annually burden the global economy by$19 billion,causing concerns for long-term ecological sustainability and the Global Goals[6].It is reported that about 8.3 billion tons of plastic waste have been created,leading to 4.9 billion tons discarded through landfilling globally[7],causing a yearly financial loss of more than$13 billion[8].

Is engineered wood China’s way to carbon neutrality?

China emits more than 25%of the world’s carbon dioxide(https://ourworldindata.org/co2-emissions),and in December 2021 the country’s daily carbon trading volume hits a new highest record.Together with the EU and USA,China bears a great responsibility to limit global warming to 2℃,and therefore recently launches a plan to be carbon-neutral be-fore 2060(https://ourworldindata.org/co2-emissions).However,its rapid urbanization challenges this initiative as the boom-ing building and construction industry constitute more than 1/3 of the total energy consumption,which undesirably in-creases carbon emissions(IEA,2019;Duan et al.,2021).Although China has built five new nuclear power stations and closed down more than 1000 coal-fired power plants,it is still highly insufficient to meet the country’s goal to be carbon-neutral(https://climateactiontracker.org/countries/china/).

Plastic crisis underscores need for alternative sustainable-renewable materials

The current global plastic crisis is triggered by several factors including increased costs of petrochemical feedstock and Covid-19 disruption of the transport sector(Yuan et al.,2021).This disruption of world-wide supply chains of polyethylene,polypropylene and other petroleum-based hydrocarbon chemicals has significantly increased shortage and prices of plastics in for example Europe over the last year,hence calling for sustainable alternatives to conventional plastics(WMW,2021,European Plastic Manufacturers sound the Alarm Bell on Supply Chain Disruption,Waste Management World.).This is critical due to extensive use of the non-biodegradable personal protective equipment(PPE)masks in the current pandemic,which might be even worse than the shortage of polyolefins at the moment(Deng et al.,2022).

Microwave physicochemical activation:an advanced approach to produce activated biochar for palm oil mill effluent treatment

Empty fruit bunch(EFB)is an industrial waste that is abundantly available in Malaysia.Traditionally,EFBs were burned and dumped on the plantation site,resulting in global warming pollution from methane and carbon dioxide.In this study,the EFB was transformed into a high-surface area of activated biochar through a microwave physicochemical approach involving the combination of steam followed by a hydroxide mixture for palm oil mill effluent(POME)treatment.It was found that BET(Brunauer-Emmett-Teller)surface area and total pore volume of activated biochar were 365.60 m^(2)/g and 0.16 cm^(3)/g,respectively.The surface morphology of activated biochar revealed the formation of well-developed pores that can potentially be used as adsorbents to treat POME.The removal efficiency of biochemical oxygen demand(BOD)and chemical oxygen demand(COD)of POME achieved 75%-55%,respectively.This study offers insight into the transformation of industrial waste into value-added products for sustainable environmental remediation.

Microwave torrefaction of empty fruit bunch pellet:Simulation and validation of electric field and temperature distribution

Microwave simulation is significant in identifying a reactor design allowing the biomass to be heated and processed evenly.This study integrated the radio frequency and transient heat transfer modules to simulate the microwave distribution and investigated the performance of microwave heating in the cavity.The simulation results were compared with the experimental findings us-ing the finite element analysis software of COMSOL MULTIPHYSICS to predict the temperature profile and electric field of microwave in the biomass(empty fruit bunch pellets).The higher temperature distribution was observed at the bottom and centre section of the empty fruit bunch pellet bed in the reactor,showing the uniqueness of microwave heating.According to the simula-tion results,the temperature profile obtained through the specific cavity geometry and dielectric properties agreed with the experimental temperature profile.The simulated temperature profile demonstrated a logarithmic increase of 120°C/min at the first 50 s followed by 50°C/min until 350 s.The experimental temperature profile showed three different heating rates before reaching 300°C,including 78.3°C/min(50-120°C),30.6°C/min(121-250°C),and 105°C/min(250-300°C).The results of this study might contribute to the improvement of microwave heating in biomass torrefaction.

Arsenic removal from water and soils using pristine and modified biochars

Arsenic(As)is recognized as a persistent and toxic contaminant in the environment that is harmful to humans.Biochar,a porous carbonaceous material with tunable functionality,has been used widely as an adsorbent for remediating As-contaminated water and soils.Several types of pristine and modified biochar are available,and significant efforts have been made toward modifying the surface of biochars to increase their adsorption capacity for As.Adsorption capacity is influenced by multiple factors,including biomass pyrolysis temperature,pH,the presence of dissolved organic carbon,surface charge,and the presence of phosphate,silicate,sulfate,and microbial activity.Improved As adsorption in modified biochars is attributed to several mechanisms including surface complexation/precipitation,ion exchange,oxidation,reduction,electrostatic interactions,and surface functional groups that have a relatively higher affinity for As.Modified biochars show promise for As adsorption;however,further research is required to improve the performance of these materials.For example,modified biochars must be eco-friendly,cost-effective,reliable,efficient,and sustainable to ensure their widespread application for immobilizing As in contaminated water and soils.Conducting relevant research to address these issues relies on a thorough understanding of biochar modifications to date.This study presents an in-depth review of pristine and modified biochars,including their production,physicochemical properties,and As adsorption mechanisms.Furthermore,a comprehensive evaluation of biochar applications is provided in As-contaminated environments as a guide for selecting suitable biochars for As removal in the field.

Ban fluorinated organic substances to spark green alternatives

Per-and polyfluoroalkyl substances(PFAS)do not readily biodegrade and are therefore routinely found in the environment as ubiquitous contaminants in wildlife and humans worldwide[1,2].These“forever chemicals”are among the major chemical threats to wildlife and human health nowadays and are used in consumer products,including waterproof rain wear,pizza boxes,Teflon,and firefighting foam[3,4].Due to their resistance to metabolism and excretion biomagnifying in food webs to high concentrations[5,6],PFAS can bind to proteins and affect the immune system that increase the risk of clinical and infectious diseases and autoimmunity[7–9].