[Component identification and analysis in vivo of Sanhan Huashi formula].

Sanhan Huashi formula(SHF) is the intermediate of a newly approved traditional Chinese medicine(TCM) Sanhan Huashi Granules for the treatment of COVID-19 infection. The chemical composition of SHF is complex since it contains 20 single herbal medicines. In this study, UHPLC-Orbitrap Exploris 240 was used to identify the chemical components in SHF and in rat plasma, lung and feces after oral administration of SHF, and heat map was plotted for characterizing the distribution of the chemical components. Chromatographic separation was conducted on a Waters ACQUITY UPLC BEH C_(18)(2.1 mm×100 mm, 1.7 µm) using 0.1% formic acid(A)-acetonitrile(B) as mobile phases in a gradient elution. Electrospray ionization(ESI) source was used to acquire data in positive and negative mode. By reference to quasi-molecular ions and MS/MS fragment ions and in combination with MS spectra of reference substances and compound information in literature reports, 80 components were identified in SHF, including 14 flavonoids, 13 coumarins, 5 lignans, 12 amino-compounds, 6 terpenes and 30 other compounds; 40 chemical components were identified in rat plasma, 27 in lung and 56 in feces. Component identification and characterization of SHF in vitro and in vivo lay foundations for disclosure of its pharmacodynamic substances and elucidation of the scientific connotation.

A Cholera Case Imported from Bangladesh to Italy: Clinico-Epidemiological Management and Molecular Characterization in a Non-Endemic Country.

Despite the number of cholera outbreaks reported worldwide, only a few cases are recorded among returning European travellers. We describe the case of a 41-year-old male, returning to Italy after a stay in Bangladesh, his origin country, who presented with watery diarrhoea. Vibrio cholerae and norovirus were detected in the patient's stools via multiplex PCR methods. Direct microscopy, Gram staining, culture and antibiotic susceptibility tests were performed. The isolates were tested using end-point PCR for the detection of potentially enteropathogenic V. cholera. Serotype and cholera toxins identification were carried out. Whole genome sequencing and bioinformatics analysis were performed, and antimicrobial resistance genes identified. A phylogenetic tree with the most similar genomes of databases previously described was built. Sample of the food brought back by the patient were also collected and analysed. The patient was diagnosed with V. cholerae O1, serotype Inaba, norovirus and SARS-CoV-2 concomitant infection. The isolated V. cholerae strain was found to belong to ST69, encoding for cholera toxin, ctxB7 type and was phylogenetically related to the 2018 outbreak in Dhaka, Bangladesh. Adopting a multidisciplinary approach in a cholera non-endemic country ensured rapid and accurate diagnosis, timely clinical management, and epidemiological investigation at national and international level.

Effects of the COVID-19 pandemic: new approaches for accelerated delivery of gene to first-in-human CMC data for recombinant proteins.

The COVID-19 pandemic highlighted the urgent need for life-saving treatments, including vaccines, drugs, and therapeutic antibodies, delivered at unprecedented speed. During this period, recombinant antibody research and development cycle times were substantially shortened without compromising quality and safety, thanks to prior knowledge of Chemistry, Manufacturing and Controls (CMC) and integration of new acceleration concepts discussed below. Early product knowledge, selection of a parental cell line with appropriate characteristics, and the application of efficient approaches for generating manufacturing cell lines and manufacturing drug substance from non-clonal cells for preclinical and first-in-human studies are key elements for success. Prioritization of established manufacturing and analytical platforms, implementation of advanced analytical methods, consideration of new approaches for adventitious agent testing and viral clearance studies, and establishing stability claim with less real-time data are additional components that enable an accelerated successful gene to clinical-grade material development strategy.

Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

A series of Zn(II) complexes with oxazolidinone derivatives has been synthesized and characterized using spectroscopic techniques: IR, H-1 NMR, UV-Vis spectroscopy, and TGA/DTG thermal investigation. Theoretical computations were carried out using B3LYP/6-31G(d) and B3LYP/LanL2DZ to analyze the vibrational properties, NBO charges, global chemical reactivity indices and to illustrate the FOMs. TD-DFT calculations using WB97XD functional were realized with 6-31 G(d) and LAN2DZ basis set on oxazolidinone ligands and their zinc complexes. The pharmacokinetic properties and toxicity of the investigated compounds were predicted using in silico ADMET studies. Moreover, the S. aureus, E. coli, S. pneumoniae, ribosome 50S subunit, SARS-Cov-2 spike protein and ACE2 human receptor were selected for molecular docking study. The docking study shows that HL4 and ZnL4 bind better to the spike protein and hACE2 receptor. The redox properties were also studied for ligands and their corresponding complexes using cyclic voltammetry. Finally, antioxidant activity studies using DPPH radical scavenging showed efficiency for HL2 and [Zn(L-2)(2)] with low values of IC50 compared to ascorbic acid. The antimicrobial activity against B. subtilis (ATCC 9372), E. faecalis (ATCC 29212), S. aureus (ATCC 6538), E. coli (ATCC 4157), bacteria strains, C. albicans (ATCC 24433) and A. niger fungi strains were evaluated.

Characterizations of COVID-19 risk: review and suggestions for improvement of current practices

To handle the risks related to coronavirus and the COVID-19 disease, governments worldwide have adopted different policies and strategies. These policies and strategies build on various approaches and methods to assess and convey the risks. This paper looks more closely into these approaches and methods. We review and discuss practices in four countries (Norway, the UK, the US and Sweden), focusing on the approaches, methods and models used to assess and describe the risks related to COVID-19. The main aims are to present some current thinking, reveal differences and suggest areas for improvement. The paper concludes that current practices can be enhanced by incorporating ideas and approaches from contemporary risk science, particularly in relation to how to treat uncertainties and reflect degrees of knowledge.

Smart and functional textiles

Smart and Functional Textiles is an application-oriented book covering a wide range of areas from multifunctional nanofinished textiles, coated and laminated textiles, wearable e-textiles, textile-based sensors and actuators, thermoregulating textiles, to smart medical textiles and stimuli-responsive textiles. It also includes chapters on 3D printed smart textiles, automotive smart textiles, smart textiles in military and defense, as well as functional textiles used in care and diagnosis of Covid-19. • Overview of smart textiles and their multidirectional applications • Materials, processes, advanced techniques, design and performance of smart fabrics • Fundamentals, advancements, current challenges and future perspectives of smart textiles. © 2023 Walter de Gruyter GmbH, Berlin/Boston.

Conformational characterization of the mammalian-expressed SARS-CoV-2 recombinant receptor binding domain, a COVID-19 vaccine.

The COVID-19 pandemic has caused a large number of diseases worldwide. There are few vaccines to constrain this disease and the value of them is high. In this sense, the antigens of the vaccine platform Soberana, the receptor binding domain from SARS-CoV-2 Spike protein, both the monomeric (mRBD) and dimeric (dRBD) forms, have been developed. This study encompassed several analyses by different techniques like circular dichroism (CD), fluorescence spectroscopy (FS) and Gel Filtration- High Performance Liquid ChLC of mRBD and dRBD. Monomer and dimer exhibited similar far-UV CD spectral characteristics with 54% of ß-sheet content. Similar conformational features according to near-UV CD and FS studies were observed in both RBD. Stress stability studies by far-UV CD, FS, biological activity and GF-HPLC at 37 °C showed that mRBD is very stable. On the other hand, dRBD fluorescent emission showed a shift towards higher wavelengths as the incubation time increases, suggesting exposition of tryptophan residues, unlike what happens with mRBD. Biological activity outcome confirms these results. GF-HPLC profiles showed that in mRBD, the product of molecular stress are dimers and does not increase over time. However, dRBD showed dimer fragmentation as the main degradation species. This study reveals the usefulness of CD techniques for the analysis of degradation of RBD molecules as well as showed the difference in stability of both RBD molecules. Besides, our work provides useful insights into the production of a key protein used in diagnosis and therapeutics to fight COVID-19 pandemia.

Epidemiological study of unusual rotavirus strains and molecular characterization of emerging P[14] strains isolated from children with acute gastroenteritis during a 15-year period.

Rotavirus group A (RVA) is characterized by molecular and epidemiological diversity. To date, 42 G and 58 P RVA genotypes have been identified, some of which, like P[14], have a zoonotic origin. In this study, we describe the epidemiology of unusual RVA genotypes and the molecular characteristics of P[14] strains. Fecal samples from children ≤ 16 years of age with acute gastroenteritis (AGE) who were hospitalized during 2007-2021 in Greece were tested for RVA by immunochromatography. Positive RVA samples were G and P genotyped, and part of the VP7 and VP4 genes were sequenced by the Sanger method. Epidemiological data were also recorded. Phylogenetic analysis of P[14] was performed using MEGA 11 software. Sixty-two (1.4%) out of 4427 children with RVA AGE were infected with an unusual G (G6/G8/G10) or P (P[6]/P[9]/P[10]/P[11]/P[14]) genotype. Their median (IQR) age was 18.7 (37.3) months, and 67.7% (42/62) were males. None of the children were vaccinated against RVA. P[9] (28/62; 45.2%) was the most common unusual genotype, followed by P[14] (12/62; 19.4%). In the last two years, during the period of the COVID-19 pandemic, an emergence of P[14] was observed (5/12, 41.6%) after an 8-year absence. The highest prevalence of P[14] infection was seen in the spring (91.7%). The combinations G8P[14] (41.7%), G6P[14] (41.7%), and G4P[14] (16.6%) were also detected. Phylogenetic analysis showed a potential evolutionary relationship of three human RVA P[14] strains to a fox strain from Croatia. These findings suggest a possible zoonotic origin of P[14] and interspecies transmission between nondomestic animals and humans, which may lead to new RVA genotypes with unknown severity.

Differences in the fungal and bacterial composition in normal white as well as pink and purple discolored edible bird's nests in terms of phenotypic and genotypic characteristics

This study aimed at identifying and characterizing the bacteria and fungi present in white edible bird's nests with purple and pink discoloration in contrast to unaltered products. Samples were collected from raw material warehouses of various factories in Indonesia. Subsequently, the material was investigated for the presence of fungi and bacteria using culture and biomolecular identification methods. Additionally, bacterial resistance to ciprofloxacin, tetracycline, erythromycin, gentamycin, doxycycline, chloramphenicol, and oxacillin was determined. Three coagulase-negative staphylococci strains were isolated, including Mammaliicoccus sciuri, Staphylococcus saprophyticus, and S. arlettae, as well as two Aspergillus fumigatus strains. Oxacillin resistance was found for M. sciuri, S. saprophyticus, and S. arlettae. The bacterial and fungal species isolated from white edible bird's nests with pink and purple discoloration were characterized phenotypically and genotypically. Therefore, this study might help ensure microbiological safety in the edible bird's nest industry and improve food safety surveillance. Finally, this work is the first to show the presence of S. arlettae in edible bird's nests.

Epidemiology of Non-SARS-CoV2 Human Coronaviruses (HCoVs) in People Presenting with Influenza-like Illness (ILI) or Severe Acute Respiratory Infections (SARI) in Senegal from 2012 to 2020.

In addition to emerging coronaviruses (SARS-CoV, MERS, SARS-CoV-2), there are seasonal human coronaviruses (HCoVs): HCoV-OC43, HCoV-229E, HCoV-NL63 and HCoV-HKU1. With a wide distribution around the world, HCoVs are usually associated with mild respiratory disease. In the elderly, young children and immunocompromised patients, more severe or even fatal respiratory infections may be observed. In Africa, data on seasonal HCoV are scarce. This retrospective study investigated the epidemiology and genetic diversity of seasonal HCoVs during nine consecutive years of influenza-like illness surveillance in Senegal. Nasopharyngeal swabs were collected from ILI outpatients or from SARI hospitalized patients. HCoVs were diagnosed by qRT-PCR and the positive samples were selected for molecular characterization. Among 9337 samples tested for HCoV, 406 (4.3%) were positive: 235 (57.9%) OC43, 102 (25.1%) NL63, 58 (14.3%) 229E and 17 (4.2%) HKU1. The four types circulated during the study period and a peak was noted between November and January. Children under five were the most affected. Co-infections were observed between HCoV types (1.2%) or with other viruses (76.1%). Genetically, HCoVs types showed diversity. The results highlighted that the impact of HCoVs must be taken into account in public health; monitoring them is therefore particularly necessary both in the most sensitive populations and in animals.

Relationships between plasma cytokine balance and cardiac magnetic resonance imaging in long-term post-COVID follow-up: A cross-sectional preliminary study

Background: COVID-19 infection can lead to a constellation of longlasting post-infectious sequelae, including myocardial dysfunction, whose outcome is strongly affected by a fine-tuned balance between pro-and anti-inflammatory systemic immune responses. Plasma cytokines are key mediators of this immunological balance. In this preliminary study we evaluated the cross-sectional association between the circulating levels of the main pro-and anti-inflammatory cytokines and cardiac magnetic resonance (CMR) abnormalities. Method(s): 71 subjects (59% female, mean age 52+/-14) with previous diagnosis of COVID-19 infection were enrolled at our institution for MULTICOVID protocol, comprehensive of CMR and biomarkers assessment performed >3 months and <1 year following the first negative swab test. CMR protocols consisted of conventional sequences (cine, T2-weighted imaging, and late gadolinium enhancement [LGE]) and quantitative mapping sequences (T1, T2, and extracellular volume [ECV] mapping). Plasma levels of cytokines TNF-alpha, IL-1beta, IL-1alpha, IFN-alpha2, IL-6, IL-8, IL-13, IL-10, IL-17A, IL-18, IP-10, MIG and MCP-1 were quantified by Multiplex Immunoassays on the Luminex technology platform. Soluble cardiologic and biochemical biomarkers were measured by routine laboratory analysis. Result(s): After a median of 9 (IQR 6-11) months following negative swab, CMR was normal in 48 subjects, while in 23 (32%) it revealed tissue characterization abnormalities (myocardial late enhancement and/or edema). By multivariate regression analysis (adjusted for age, sex, vaccination, severity degrees of the initial COVID disease, presence of comorbidities, smoke, time interval between COVID diagnosis and CMR assessment) the cytokine ratio TNF-alpha/(IL-10+IL-13) was independently associated (OR=2.89, 95% CI 1.19-7.04, p=0.02) with CMR abnormalities. Interestingly, the cumulative pro-/anti-inflammatory cytokine ratio (IL-1beta+TNF-alpha+IFN-alpha2+IL-6+IL-17A+IL-8)/(IL-10+IL-13) showed a positive (OR=1.70, 95% CI: 1.04-2.75) and significant (p=0.03) association with CMR imaging aspects. Also, the ratio IFN-alpha2/(IL-10+IL-13), although without achieving a complete statistical significance (p=0.09), was associated positively with CMR findings. Conclusion(s): The preliminary results of this cross-sectional study suggest that the systemic inflammatory environment, long-lasting unbalanced towards a prevalent cytokine-driven pro-inflammatory condition following COVID infection, could affect the development of CMR-detectable myocardial edema and fibrosis in long-term post-COVID subjects.

Evaluation of cardiac involvement in patients with clinical post-COVID-19 syndrome

Introduction: The underlying pathophysiology of Post-COVID-19 syndrome remains unknown, but increased cardiometabolic demand and state of mitochondrial dysfunction have emerged as candidate mechanisms. Cardiovascular magnetic resonance (CMR) provides insight into pathophysiological mechanisms underlying cardiovascular disease and 31-phosphorus magnetic resonance spectroscopy (31P-MRS) allows noninvasive assessment of the myocardial energetic state. Purpose(s): We sought to assess whether Post-COVID-19 syndrome is associated with abnormalities of myocardial structure, function, perfusion and tissue characteristics or energetic derangement. Method(s): Prospective case-control study. A total of 20 patients with a clinical diagnosis of Post-COVID-19 syndrome (seropositive) and no prior underlying cardiovascular disease (CVD) and ten matching controls underwent 31P-MRS and CMR at 3T at a single time point. (Figure 1) All patients had been symptomatic with acute COVID-19, but none required hospital admission. Result(s): Between the Post-COVID-19 syndrome patients and matched contemporary controls there were no differences in myocardial energetics (phosphocreatine to ATP ratio), in cardiac structure (biventricular volumes, left ventricular mass), function (biventricular ejection fractions, global longitudinal strain), tissue characterization (T1 and extracellular volume [ECV] fraction mapping, late gadolinium enhancement) or perfusion (myocardial rest and stress blood flow, myocardial perfusion reserve). One patient with Post-COVID-19 syndrome showed subepicardial hyperenhancement on the late gadolinium enhancement imaging compatible with prior myocarditis, but no accompanying abnormality in cardiac size, function, perfusion, ECV, T1, T2 mapping or energetics. This patient was excluded from statistical analyses. (Table 1) Conclusion(s): In this study, the overwhelming majority of patients with a clinical Post-COVID-19 syndrome with no prior CVD did not exhibit any abnormalities in myocardial energetics, structure, function, blood flow or tissue characteristics.

Emergence and dynamics of COVID-19 and future pandemics

The coronavirus disease (COVID-19) pandemic caught the whole world by surprise in the late 2019 to early 2020. Since the beginning of the COVID-19 pandemic in December 2019, a major issue has been the origin of the virus and how it was transmitted to humans. This debate is still ongoing. The major problem is how emerging infectious diseases are currently dealt with. As a disease, they are considered only a medical issue. However, because an emerging disease is by definition unknown, the description of the disease is made and the characterization pattern of symptoms is observed after a delay. During that time, the virus has already spread widely. The medical approach which is the current paradigm cannot prevent a pandemic from occurring. It comes too late. Searching for pandemic viruses in the wild cannot help preventing a pandemic either because these viruses do not exist in the wild. Pandemic viruses are the result of an intrahuman evolution following primo-infection by an ancestor. Pandemic viruses evolve the same way severe acute respiratory syndrome coronavirus 2 variants, such as the Delta variant, are evolving today. Viruses spread using the ecology and behavior of the host. The ecology and behavior of humans are simply the human society driven by societal rules. These societal rules are driving the expansion of pandemic viruses. The solution to prevent future pandemics is to address the societal dimension and organize the society accordingly. These different aspects are discussed in detail. © 2023 Elsevier Inc. All rights reserved.

Production, Characterization, and Assessment of Permanently Cationic and Ionizable Lipid Nanoparticles for Use in the Delivery of Self-Amplifying RNA Vaccines.

Africa bears the highest burden of infectious diseases, yet the continent is heavily reliant on First World countries for the development and supply of life-saving vaccines. The COVID-19 pandemic was a stark reminder of Africa's vaccine dependence and since then great interest has been generated in establishing mRNA vaccine manufacturing capabilities on the African continent. Herein, we explore alphavirus-based self-amplifying RNAs (saRNAs) delivered by lipid nanoparticles (LNPs) as an alternative to the conventional mRNA vaccine platform. The approach is intended to produce dose-sparing vaccines which could assist resource-constrained countries to achieve vaccine independence. Protocols to synthesize high-quality saRNAs were optimized and in vitro expression of reporter proteins encoded by saRNAs was achieved at low doses and observed for an extended period. Permanently cationic or ionizable LNPs (cLNPs and iLNPs, respectively) were successfully produced, incorporating saRNAs either exteriorly (saRNA-Ext-LNPs) or interiorly (saRNA-Int-LNPs). DOTAP and DOTMA saRNA-Ext-cLNPs performed best and were generally below 200 nm with good PDIs (<0.3). DOTAP and DDA saRNA-Int-cLNPs performed optimally, allowing for saRNA amplification. These were slightly larger, with higher PDIs as a result of the method used, which will require further optimization. In both cases, the N:P ratio and lipid molar ratio had a distinct effect on saRNA expression kinetics, and RNA was encapsulated at high percentages of >90%. These LNPs allow the delivery of saRNA with no significant toxicity. The optimization of saRNA production and identification of potential LNP candidates will facilitate saRNA vaccine and therapeutic development. The dose-sparing properties, versatility, and manufacturing simplicity of the saRNA platform will facilitate a rapid response to future pandemics.

Solid Waste Management in Peru's Cities: A Clustering Approach for an Andean District

There is a great deficiency in the collection and disposal of solid waste, with a considerable amount disposed of in dumps instead of in landfills. In this sense, the objective of this research is to propose a solid waste mitigation plan through recovery in the District of Santa Rosa, Ayacucho. For this, a solid waste characterization plan was executed in eight days, and through ANOVA it was shown that there is a significant difference in means between business pairs except between a bakery and a hotel. Through clustering, zones A and B are highly correlated, reflecting that the amount of organic waste was greater than inorganic waste. In the organic waste valorization plan, the results through ANOVA indicate a significant difference for monthly and daily averages, and the clustering shows the different behavior of each month, drawing attention to August, concluding that the valorization pilot plan is viable due to the contribution of a large amount of organic solid waste to the valorization plant.

Quantitative structure analysis of some molecules in drugs used in the treatment of COVID-19 with topological indices

COVID-19 is a disease caused by the new coronavirus, which has been spreading rapidly all over the world. There is no exact drug yet for the treatment of COVID-19 disease, and its treatment is tried to be provided with existing drugs. However, new drug research is being carried out to treat this disease. Topological indices are numerical descriptors based on the molecular graph of the molecular structure. Topological indices are used in modeling to predict the physicochemical properties and biological activities of molecules in the quantitative structure-property relationship (QSPR), quantitative structure-activity relationship (QSAR) studies. In this study, remdesivir, chloroquine, hydroxychloroquine, theaflavin, thalidomide, arbidol, lopinavir, ritonavir drugs used in the treatment of COVID-19 patients are studied. The QSPR model is designed using some degree-based indices, Mostar-type indices, and distance-based topological indices to predict the various physicochemical properties of these drugs. The relationship analyses between the physicochemical properties and the topological indices in the QSPR model are done by using the curvilinear regression method.

Characterization and antibiogram study of pneumonia causing bacteria isolated from blood culture of children in northern Bangladesh

Children are usually affected by pneumonia, which is a common ailment caused by Pathogenic Streptococcus pneumoniae. This study's objective was to isolate and identify S. pneumoniae, which was recovered from blood samples of suspected paediatric pneumonia patients using conventional techniques, such as antibiotic sensitivity profiles and molecular approaches. In this study, forty (40) samples from three major hospitals in the Dinajpur region of Bangladesh were collected and assessed using various bacteriological, biochemical, antibiotic susceptibility test, and molecular techniques. 37.5% of the 40 samples tested positive for pneumonia, and 15 isolates were discovered. In terms of age, pneumonia was more common in children aged 3-5 years (50%) than in those aged 6 to 8 (33.33%), 9 to 11 (25%) and 12 to 15 (20%). According to the results of the current study, the study area had no statistically significant impact (P > 0.05), while age and socioeconomic status had a significant impact on the prevalence of pneumonia in patients with pneumonia (P 0.05). The age group for which pneumonia was most prevalent (at 50%) was that for children between the ages of 3-5. Poor socioeconomic status was associated with the highest prevalence of pneumonia (54.54%). By sequencing the 16S rRNA gene, S. pneumoniae was identified as S. pneumoniae NBRC102642. In the antibiotic investigation, S. pneumoniae was found to be extremely resistant to ciprofloxacin, amikacin, vancomycin, and cefexime, but responsive to erythromycin and azithromycin, as well as neomycin, kanamycin, streptomycin, and bacitracin. S. pneumoniae causes serious complications in paediatric patients, and this scenario requires prevention through vaccination and the development of new, efficient antibiotic therapies for pneumonia. If specific laboratory features of paediatric patients with pneumonia are understood, sepsis will be easier to detect early, treat, and reduce mortality.

Structure, Morphology, and Surface Chemistry of Surgical Masks and Their Evolution up to 10 Washing Cycles

The Covid-19 crisis has led to a massive surge in the use of surgical masks worldwide, causing risks of shortages and high pollution. Various decontamination techniques are currently being studied to reduce these risks by allowing the reuse of masks. In this study, surgical masks were washed up to 10 times, each cycle under the same conditions. The consequences of the washing cycles on the structure, fiber morphology, and surface chemistry have been studied through several characterization techniques: scanning electron microscopy, wetting angle measurements, infrared spectroscopy, X-ray diffraction, and X-ray photoelectrons spectroscopy. The washing process did not induce large changes in the hydrophobicity of the surface, the contact angle remaining constant throughout the cycles. The composition observed in the IR spectrum also remained unchanged for washed masks up to 10 cycles. Some slight variations were observed during X-ray analysis: the crystallinity of the fibers as well as the size of the crystals increases with the number of wash cycles. The XPS analysis shows that after 10 cycles, the surface of the masks underwent a slight oxidation. In the SEM images, changes were observed in the arrangement of the fibers, which are more visible the more times the mask has been washed: they align themselves in bundles, form areas with holes in the mask layer, and are crushed in some areas. © 2023 American Chemical Society

On entropy measures of polycyclic hydroxychloroquine used for novel coronavirus (COVID-19) treatment

The molecular structure of hydroxychloroquine (HCQ) used in the treatment of malaria is recently suggested for emergency used in COVID-19. The chemical compound of HCQ is produced by chemical alteration of ethylene oxide from human products, such as waxy maize starch. The molecular graph is a graph comprising of atoms called vertices and the chemical bond between molecules is called edges. A topological index is a numerical representation of a chemical structure which correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. To distinguish the creation of entropy-based measures from the structure of chemical graphs, several graph properties have been utilized. For computing the structural information of chemical graphs, the graph entropies have become the information-theoretic quantities. The graph entropy measure has attracted the research community due to its potential application in discrete mathematics, biology, and chemistry. In this paper, our contribution is to explore graph entropies for molecular structure of HCQ based on novel information function, which is the number of different degree vertices along with the number of edges between various degree vertices. More precisely, we have explored the degree-based topological characteristics of hydroxyethyl starch conjugated with hydroxychloroquine (HCQ-HEC). Also, we computed entropies of this structure by making a relation of degree-based topological indices with the help of information function. Moreover, we presented the numerical and graphical comparison of the computed results.

Results about molecular structure of chloroquine and hydroxychloroquine for the treatment Coronavirus

An outbreak of coronavirus disease 2019 (COVID-19) occurred in Wuhan and it has rapidly spread to almost all parts of the world. In the field of Medical Science, concerning the definition of the topological index on the molecular structure and corresponding medical, biological, chemical, pharmaceutical properties of drugs can be studied by the topological index calculation. In this paper, we compute some of the general topological properties of chloroquine and hydroxychloroquine used to inhibit the outbreak of coronavirus disease-19. The results in this paper may be useful in finding new drug and vaccine for the treatment and prevention of COVID-19.