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Phenotype-based compound screening has advantages over target-based drug discovery, but is unscalable and lacks understanding of mechanism of drug action. A chemical-induced gene expression profile provides a mechanistic signature of phenotypic response; however, the use of such data is limited by their sparseness, unreliability and relatively low throughput. Few methods can perform phenotype-based de novo chemical compound screening. Here we propose a mechanism-driven neural network-based method, DeepCE—which utilizes a graph neural network and multihead attention mechanism to model chemical substructure–gene and gene–gene associations—for predicting the differential gene expression profile perturbed by de novo chemicals. Moreover, we propose a novel data augmentation method that extracts useful information from unreliable experiments in the L1000 dataset. The experimental results show that DeepCE achieves superior performances to state-of-the-art methods. The effectiveness of gene expression profiles generated from DeepCE is further supported by comparing them with observed data for downstream classification tasks. To demonstrate the value of DeepCE, we apply it to drug repurposing of COVID-19 and generate novel lead compounds consistent with clinical evidence. DeepCE thus provides a potentially powerful framework for robust predictive modelling by utilizing noisy omics data and screening novel chemicals for the modulation of a systemic response to disease. In drug discovery and repurposing, systematic analysis of genome-wide gene expression of chemical perturbations on human cell lines is a useful approach, but is limited due to a relatively low experimental throughput. Computational, deep learning methods can help. In this work a graph neural network called Deep Chemical Expression is developed that can predict chemical-induced gene expression profiles. It is applied to identify drug repurposing candidates for COVID-19 treatments.

Water quality for the surface water along the Saigon River in Ho Chi Minh City was assessed for four groups of water samples collected at the agricultural, industrial, residential, and less impacted areas. A variety of parameters indicating water quality including physicochemical parameters, nutrients, heavy metals, and antibiotic residues were measured for both the rainy and dry seasons, two main tropical seasons in HCM City using the standard methods. The results showed that the river water in the rainy season was detected with significantly higher values of turbidity, BOD5, PO4-P, NH4-N, NO3-N; and lower values of pH, temperature, conductivity, DO, salinity, Cu, Zn, As, Ni, Hg compared to that in the dry season. Sulfamethoxazole and trimethoprim were highly detected in the industrial areas compared to the agricultural and residential areas. Multivariate analyses suggested that the industrial and residential activities were more important contributors to the pollution of the Saigon River than the agricultural activities in HCM City.

Electron spins of diamond nitrogen-vacancy (NV) centres are important quantum resources for nanoscale sensing and quantum information. Combining NV spins with levitated optomechanical resonators will provide a hybrid quantum system for novel applications. Here we optically levitate a nanodiamond and demonstrate electron spin control of its built-in NV centres in low vacuum. We observe that the strength of electron spin resonance (ESR) is enhanced when the air pressure is reduced. To better understand this system, we investigate the effects of trap power and measure the absolute internal temperature of levitated nanodiamonds with ESR after calibration of the strain effect. We also observe that oxygen and helium gases have different effects on both the photoluminescence and the ESR contrast of nanodiamond NV centres, indicating potential applications of NV centres in oxygen gas sensing. Our results pave the way towards a levitated spin–optomechanical system for studying macroscopic quantum mechanics. Hybrid systems coupling electron spins and optomechanical responses are of potential use in quantum information systems and sensing technology. Here, the authors demonstrate optical levitation of nanodiamonds and the control of their nitrogen vacancy spins in vacuum.

Poly(ethylene glycol) (PEG) is widely used as a gold standard in bioconjugation and nanomedicine to prolong blood circulation time and improve drug efficacy. The conjugation of PEG to proteins, peptides, oligonucleotides (DNA, small interfering RNA (siRNA), microRNA (miRNA)) and nanoparticles is a well-established technique known as PEGylation, with PEGylated products have been using in clinics for the last few decades. However, it is increasingly recognized that treating patients with PEGylated drugs can lead to the formation of antibodies that specifically recognize and bind to PEG (i.e., anti-PEG antibodies). Anti-PEG antibodies are also found in patients who have never been treated with PEGylated drugs but have consumed products containing PEG. Consequently, treating patients who have acquired anti-PEG antibodies with PEGylated drugs results in accelerated blood clearance, low drug efficacy, hypersensitivity, and, in some cases, life-threatening side effects. In this succinct review, we collate recent literature to draw the attention of polymer chemists to the issue of PEG immunogenicity in drug delivery and bioconjugation, thereby highlighting the importance of developing alternative polymers to replace PEG. Several promising yet imperfect alternatives to PEG are also discussed. To achieve asatisfactory alternative, further joint efforts of polymer chemists and scientists in related fields are urgently needed to design, synthesize and evaluate new alternatives to PEG.

This study attempted to develop carrageenan/chitosan based microparticles loading α-mangostin which was extracted from Vietnamese mangosteen skin. The carrageenan/chitosan/α-mangostin microparticles were prepared by ionic gelation method by mixing chitosan, carrageenan with α-mangostin and subsequently cross-linking the mixtures with sodium tripolyphosphate crosslinking agent. The content of α-mangostin in microparticles was changed to evaluate the effect of α-mangostin content on physical, morphological properties, particles size and bioactivities of the carrageenan/chitosan/α-mangostin microparticles. The obtained results showed that carrageenan, chitosan was interacted together and with α-mangostin. The presence of polymers matrix improved the release ability of α-mangostin into ethanol/pH buffer solutions. The carrageenan/chitosan/α-mangostin microparticles have antibacterial (gram ( +) strains) and antioxidant activities. The results suggested that combination of chitosan and carrageenan in the microparticles can enhance the control release of α-mangostin into solutions as well as keep the bioactivities and reduce the vero cell toxicity of α-mangostin.

In this study, chitosan and alginate were selected to prepare alginate/chitosan nanoparticles to load the drug lovastatin by the ionic gelation method. The synthesized nanoparticles loaded with drug were characterized by Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), laser scattering and differential scanning calorimetry (DSC) methods. The FTIR spectrum of the alginate/chitosan/lovastatin nanoparticles showed that chitosan and alginate interacted with lovastatin through hydrogen bonding and dipolar-dipolar interactions between the C-O, C=O, and OH groups in lovastatin, the C-O, NH, and OH groups in chitosan and the C-O, C=O, and OH groups in alginate. The laser scattering results and SEM images indicated that the alginate/chitosan/lovastatin nanoparticles have a spherical shape with a particle size in the range of 50–80 nm. The DSC diagrams displayed that the melting temperature of the alginate/chitosan/lovastatin nanoparticles was higher than that of chitosan and lower than that of alginate. This result means that the alginate and chitosan interact together, so that the nanoparticles have a larger crystal degree when compared with alginate and chitosan individually. Investigations of the in vitro lovastatin release from the alginate/chitosan/lovastatin nanoparticles under different conditions, including different alginate/chitosan ratios, different solution pH values and different lovastatin contents, were carried out by ultraviolet-visible spectroscopy. The rate of drug release from the nanoparticles is proportional to the increase in the solution pH and inversely proportional to the content of the loaded lovastatin. The drug release process is divided into two stages: a rapid stage over the first 10 hr, then the release becomes gradual and stable. The Korsmeyer-Peppas model is most suitable for the lovastatin release process from the alginate/chitosan/lovastatin nanoparticles in the first stage, and then the drug release complies with other models depending on solution pH in the slow release stage. In addition, the toxicity of alginate/chitosan/lovastatin (abbreviated ACL) nanoparticles was sufficiently low in mice in the acute toxicity test. The LD 50 of the drug was higher than 5000 mg/kg, while in the subchronic toxicity test with treatments of 100 mg/kg and 300 mg/kg ACL nanoparticles, there were no abnormal signs, mortality, or toxicity in general to the function or structure of the crucial organs. The results show that the ACL nanoparticles are safe in mice and that these composite nanoparticles might be useful as a new drug carrier.

The development of natural phospholipids for nanostructured drug delivery systems has attracted much attention in the past decades. Lecithin that was derived from naturally occurring in soybeans (SL) has introduced some auspicious accomplishments to the drug carrying aspect, like effectual encapsulation, controlled release, and successful delivery of the curative factors to intracellular regions in which they procure these properties from their flexible physicochemical and biophysical properties, such as large aqueous center and biocompatible lipid, self-assembly, tunable properties, and high loading capacity. Despite the almost perfect properties as a drug carrier, liposome is known to be quite quickly eliminated from the body systems. The surface modification of liposomes has been investigated in many studies to overcome this drawback. In this review, we intensively discussed the surface-modified liposomes that enhancing the targeting, cellular uptake, and therapeutic response. Moreover, the recent applications of soy lecithin-derived liposome, focusing on cancer treatment, brain targeting, and vaccinology, are also summarized.

Exploiting plant extracts to form metallic nanoparticles has been becoming the promising alternative routes of chemical and physical methods owing to environmentally friendly and abundantly renewable resources. In this study, Momordica charantia and Psidium guajava leaf extract (MC.broth and PG.broth) are exploited to fabricate two kinds of biogenic silver nanoparticles (MC.AgNPs and PG.AgNPs). Phytoconstituent screening is performed to identify the categories of natural compounds in MC.broth and PG.broth. Both extracts contain wealthy polyphenols which play a role of reducing agent to turn silver (I) ions into silver nuclei. Trace alkaloids, rich saponins and other oxygen-containing compounds creating the organic corona surrounding nanoparticles act as stabilizing agents. MC.AgNPs and PG.AgNPs are characterized by UV-vis and FTIR spectrophotometry, EDS and TEM techniques. FTIR spectra indicate the presence of O-H, C = O, C-O-C and C = C groups on the surface of silver nanoparticles which is corresponded with three elements of C, O and Ag found in EDS analysis. TEM micrographs show the spherical morphology of MC.AgNPs and PG.AgNPs. MC.AgNPs were 17.0 nm distributed in narrow range of 5-29 nm, while the average size of PG.AgNPs were 25.7 nm in the range of 5-53 nm. Further, MC.AgNPs and PG.AgNPs exhibit their effectively inhibitory ability against A. niger, A. flavus and F. oxysporum as dose-dependence. Altogether, MC.AgNPs and PG.AgNPs will have much potential in scaled up production and become the promising fungicides for agricultural applications.

Phytoconstituents presenting in herbal plant broths are the biocompatible, regenerative, and cost-effective sources that can be utilized for green synthesis of silver nanoparticles. Different plant extracts can form nanoparticles with specific sizes, shapes, and properties. In the study, we prepared silver nanoparticles (P.uri.AgNPs, P.zey.AgNPs, and S.dul.AgNPs) based on three kinds of leaf extracts (Phyllanthus urinaria, Pouzolzia zeylanica, and Scoparia dulcis, respectively) and demonstrated the antifungal capacity. The silver nanoparticles were simply formed by adding silver nitrate to leaf extracts without using any reducing agents or stabilizers. Formation and physicochemical properties of these silver nanoparticles were characterized by UV-vis, Fourier transforms infrared spectroscopy, scanning electron microscope, transmission electron microscope, and energy dispersive X-ray spectroscopy. P.uri.AgNPs were 28.3 nm and spherical. P.zey.AgNPs were 26.7 nm with hexagon or triangle morphologies. Spherical S.dul.AgNPs were formed and they were relatively smaller than others. P.uri.AgNPs, P.zey.AgNPs and S.dul.AgNPs exhibited the antifungal ability effective against Aspergillus niger, Aspergillus flavus, and Fusarium oxysporum, demonstrating their potentials as fungicides in the biomedical and agricultural applications.

Despite of a high abundance of antibiotics, heavy metals, and organic matters detected in the Saigon River in Ho Chi Minh City, the level and spread of antibiotic resistance genes in this river are poorly understood. In this study, total 10 antibiotic resistance genes (ARGs), including genes conferring resistance to aminoglycosides (aac(6)-Ib-cr), β-lactam antibiotics (blaCTX-M, blaSHV, blaTEM), quinolones (qnrA, qnrB), sulfonamides (sul1, sul2), trimethoprim (dfrA), efflux pump (oqxB), and three genes of genetic elements, including integron classes 1, 2, and 3 (intI1, intI2, intI3), are quantified by qPCR. Water samples were collected from the industrial, agricultural, residential, and less impacted areas for the wet and dry seasons. The results present high occurrence rates for 10 ARGs that were observed in all the sampling sites with the following order: sul1, sul2, dfrA > aac(6)-Ib-cr > blaCTX-M, blaSHV, blaTEM > qnrA, qnrB. Although the levels of ARGs and integrons in the dry season were found about to be about one order of magnitude higher than those in the wet season, the exact mechanisms for this are not fully clear. The correlation analysis presented here suggests that the contamination of organic matter and nutrients from agricultural, industrial, and residential activities likely contributes to the prevalence of ARGs, integrons, total bacterial load, and the potential development and spread of antibiotic resistance in the aquatic environments considered here.