Potential therapeutic effects of baicalin and baicalein.

Objective: Baicalin and baicalein are natural flavonoids reported for the first time from Scutellaria baicalensis Georgi. Recently, attention has been paid to these valuable flavonoids due to their promising effects. This paper aims to have a comprehensive review of their pharmacological effects. Materials and Methods: An extensive search through scientific databases including Scopus, PubMed, and ISI Web of Science was established. Results: According to literature, these compounds have been mainly effective in the treatment of neurological and neurodegenerative diseases, hepatic and cardiovascular disorders, metabolic syndrome, and cancers through anti-inflammatory and antioxidant pathways. Induction of apoptosis and autophagy, and inhibition of migration and metastasis are the main mechanisms for their cytotoxic and antitumor activities. Decreasing inflammation, reducing oxidative stress, regulating the metabolism of lipids, and decreasing fibrosis, apoptosis, and steatosis are their main hepatoprotective mechanisms. Inhibiting the development of cardiac fibrosis and reducing inflammation, oxidative stress, and apoptosis are also the mechanisms suggested for cardioprotective activities. Decreasing the accumulation of inflammatory mediators and improving cognitive function and depressive-like behaviours are the main mechanisms for neurological and neurodegenerative activities. Conclusion: The findings suggest the therapeutic potential of baicalin and baicalein. However, complementary research in different in vitro and in vivo models to investigate their mechanisms of action as well as clinical trials to evaluate their efficacy and safety are suggested.

University innovation and start-ups: Barriers and facilitators experienced by nursing faculties - A content analysis study.

AIM: University start-ups have gained significant popularity as a means of translating knowledge and research into practical applications. However, there is a lack of understanding regarding the experiences and perspectives of nursing faculties engaged in start-up ventures. The objective of this study was to explore valuable insights into the barriers and facilitators within this context for promoting success, generating entrepreneurial attitudes, as well as enhancing the sustainability of nursing faculty-led start-ups. DESIGN: We employed a content analysis methodology to capture the real-life experiences of nursing faculties involved in university start-ups. This approach is an effective way to gain a comprehensive understanding of the subject. METHODS: Data were collected using semi-structured interviews. Graneheim and Lundman's step was used for analysis and to identify recurring patterns and themes within the collected data. Sampling was done purposefully, with convenience and snowball techniques until data saturation. The MAXQDA version 10 software was utilised to easily analyse, code and present data. RESULTS: The analysis revealed four major themes encompassed: motivational factors, personal attributes, limited entry support and barriers to scaling. These themes shed light on factors, support systems, challenges faced during growth as well as personal characteristics highlighted by the participants. Our study highlighted the factors influencing entrepreneurship in nursing faculties. Addressing the challenges of this study requires enhancing support systems and fostering personal development for entrepreneurial success in healthcare innovation. Policymakers can promote university education to expand the entrepreneurship process using more facilities and make more services accessible.

Protective Effect of Baclofen on Ovarian Cystogenesis and Morphine-Induced Lipid Profile Change in Female Rats.

Introduction: Morphine induces ovarian cysts that cause obesity and disrupt sex hormone secretion. Baclofen, a gamma-aminobutyric acid receptor agonist, can help regulate sex hormones and reduce harmful blood lipids by protecting against morphine-induced gamma-aminobutyric acid inhibition. We investigated the prophylactic effect of baclofen in rats receiving morphine by comparing with the untreated groups. Materials and Methods: Forty eight female Wistar rats were randomly divided into several groups, including control (saline 1 mL/kg, i.p.), morphine (5 mg/kg, i.p.), baclofen (10, 20, and 30 mg/kg, i.p.), and baclofen (10, 20, and 30 mg/kg) before morphine (5 mg/kg). Twenty four hours after the treatment, blood and serum samples were taken to check the levels of gonadotropins (LH & FSH) and lipid profile. The ovaries and uterus were also studied, and a proinflammatory nitric oxide (NO) diagnostic test was completed. The results were analyzed using analysis of variance (α = 0.05). Results: In comparison with the control group, the levels of LH and not FSH decreased in the morphine group and the number of ovarian cysts was more in the morphine group. These problems were not observed in the group of baclofen alone and baclofen + morphine. However, the triglyceride level increased slightly in the baclofen 30 mg/kg + morphine group. But the LDL level somewhat decreased. The proinflammatory NO system did not show significant activation in the ovary and uterus, except for the baclofen 10 mg/kg + baclofen group. Conclusion: Morphine can cause ovarian cysts by lowering LH but baclofen prophylaxis can protect reproductive properties by adapting major metabolic changes.

Surface modification of hollow gold nanoparticles conducted by incorporating cancer cell membrane and AS1411 aptamer, aiming to achieve a dual-targeted therapy for colorectal cancer.

Due to its inherent membrane structure, a nanostructure enveloped by an active cell membrane possesses distinctive characteristics such as prolonged presence in the bloodstream, precise identification capabilities, and evasion of immune responses. This research involved the production of biomimetic nanoparticles, specifically hollow gold nanoparticles (HGNPs) loaded with methotrexate (MTX), which were further coated with cancer cell membrane. These nanoparticles were then adorned with AS1411 aptamer to serve as a targeting agent (Apt-CCM-HG@MTX). The nanoplatform demonstrated precise targeting towards cancer cells due to its dual-targeting characteristic (AS1411 aptamer and C26 cancer cell membrane), exhibiting uniformity in distribution. It also displayed a desirable response to photothermal stimulation, controlled release of drugs, and exceptional properties for fluorescence imaging. The system was composed of spherical HGNPs measuring 51.33 ± 5.70 nm in diameter, which were effectively loaded with MTX using a physical absorption method. The encapsulation efficiency achieved was recorded at 79.54 %, while the loading efficiency reached 38.21 %. The targeted formulation demonstrated a noteworthy mortality of approximately 45 % in the nucleolin positive cell line, C26, as determined by in vitro cytotoxicity assays. As a result of the functionalization process applied to the homologous binding adhesion molecules found in cancer cell membranes and targeting ability of AS1411 aptamer, Apt-CCM-HG@MTX demonstrated a substantial enhancement in targeting tumors and facilitating cellular uptake during in vivo experiments. Furthermore, under NIR radiation the photothermal effect exhibited by Apt-CCM-HG@MTX in the tumor area was notably robust due to the distinctive attributes of HGNPs. The conclusions obtained from this study have the potential to assist in adopting a bioinspired strategy that will significantly improve the effective management of MTX and therapy for individuals with colorectal cancer.

Dual-targeting CD44 and mucin by hyaluronic acid and 5TR1 aptamer for epirubicin delivery into cancer cells: Synthesis, characterization, in vitro and in vivo evaluation.

One of the revolutionized cancer treatment is active targeting nanomedicines. This study aims to create a dual-targeted drug delivery system for Epirubicin (EPI) to cancer cells. Hyaluronic acid (HA) is the first targeting ligand, and 5TR1 aptamer (5TR1) is the second targeting ligand to guide the dual-targeted drug delivery system to the cancer cells. HA is bound to highly expressed receptors like CD44 on cancer cells. 5TR1, DNA aptamer, is capable of recognizing MUC1 glycoprotein, which is overexpressed in cancer cells. The process involved binding EPI and 5TR1 to HA using adipic acid dihydrazide (AA) as a linker. The bond between the components was confirmed using 1H NMR. The binding of 5TR1 to HA-AA-EPI was confirmed using gel electrophoresis. The particle size (132.6 ± 9 nm) and Zeta Potential (-29 ± 4.4 mV) were measured for the final nanoformulation (HA-AA-EPI-5TR1). The release of EPI from the HA-AA-EPI-5TR1 nanoformulation was also studied at different pH levels. In the acidic pH (5.4 and 6.5) release pattern of EPI from the HA-AA-EPI-5TR1 nanoformulation was higher than physiological pH (7.4). The cytotoxicity and cellular uptake of the synthetic nanoformula were evaluated using MTT and flow cytometry analysis. Flow cytometry and cellular cytotoxicity studies were exhibited in a negative MUC1-cell line (CHO) and two positive MUC1+cell lines (MCF-7 and C26). Results confirmed that there is a notable contrast between the dual-targeted (HA-AA-EPI-5TR1) and single-targeted (HA-AA-EPI) nanoformulation in MCF-7 and C26 cell lines (MUC1+). In vivo studies showed that HA-AA-EPI-5TR1 nanoformulation has improved efficiency with limited side effect in C26 tumor-bearing mice. Also, Fluorescence imaging and pathological evaluation showed reduced side effects in the heart tissue of mice receiving HA-AA-EPI-5TR1 than free EPI. So, this targeted approach effectively delivers EPI to cancer cells with reduced side effects.

Dynamic Motions of Ligands around the Metal Centers Afford a Fidget Spinner-Type AIE Luminogen.

A new type of aggregation-induced emission (AIE) luminogen containing a dimeric metal fragment and two or three phthalazine ligands is described, which shows dynamic motions of ligands around the metal centers in solution. Based on the variable-temperature and EXSY NMR spectroscopy data, X-ray crystallography structures, and computational results, three different pathways (i.e., reversible exchange with haptotropic shifts, circulation of ligands around the dimeric metal fragment, and walking on the spot of ligands on the metal centers) were considered for this dynamic behavior. Restriction of these dynamic processes in the aggregate forms of the compounds (in H2O/CH3CN solvent mixtures) contributes to their AIE. DFT calculations and NMR analysis showed that bright excited states for these molecules are not localized on isolated molecules, and the emission of them stemmed from π-dimers or π-oligomers. The morphologies and the mode of associations in the solvent mixtures were determined by using transmission electron microscopy (TEM) and concentration-dependent NMR spectroscopy. The computational results showed the presence of a conical intersection (CI) between the S0 and S1 excited state, which provides an accessible pathway for nonradiative decay in these systems.

How is the Observation of High-Order Overtones and Combinations Elucidated by the Charge-Transfer Mechanism in SERS?

The charge-transfer chemical mechanism is responsible for altering the molecular spectral pattern and providing valuable insights into the properties of adsorbates. The impact of charge transfer becomes more pronounced in SERS spectra when CT states can gain intensity through vibronic coupling with high-intensity excitations. Experimental SERS spectra of diamino molecules, such as 4,4'-diaminostilbene (DAS) and 4,4'-diaminotolane (DAT), featuring bright CT transitions, have been compared to dipyridyl compounds, such as 1,2-bis(4-pyridyl) ethylene (BPE) and 1,2-di(4-pyridyl) acetylene (DPA), characterized by nearly dark CT excitations. This comparison aims to elucidate the effect of CT transitions on the presence of overtones and combination bands. We explain this distinction using Albrecht's formalism for resonance Raman spectroscopy within the framework of path integral time-dependent density functional theory considering the Herzberg-Teller corrections. It is worth noting that the energy gap between the highest occupied metallic orbital and the lowest unoccupied molecular orbital in diamino derivatives is noticeably smaller than in compounds featuring two pyridyl rings. The high-intensity SERS-CT spectra for diamino derivatives, primarily driven by the Albrecht A term, were acquired and used to elucidate the experimental observation of high-order modes with a significant Huang-Rhys factor. Conversely, the absolute intensity of SERS-CT for dipyridyl compounds is at least 106 times smaller than that for diamines, and the C term makes a significant contribution, explaining the silent overtones.

Coupling Molecular Systems with Plasmonic Nanocavities: A Quantum Dynamics Approach.

Plasmonic nanoparticles have the capacity to confine electromagnetic fields to the subwavelength regime and provide strong coupling with few or even a single emitter at room temperature. The photophysical properties of the emitters are highly dependent on the relative distance and orientation between them and the nanocavity. Therefore, there is a need for accurate and general light-matter interaction models capable of guiding their design in application-oriented devices. In this work, we present a Hermitian formalism within the framework of quantum dynamics and based on first-principles electronic structure calculations. Our vibronic approach considers the quantum nature of the plasmonic excitations and the dynamics of nonradiative channels to model plasmonic nanocavities and their dipolar coupling to molecular electronic states. Thus, the quantized and dissipative nature of the nanocavity is fully addressed.

An overview on the protective effects of ellagic acid against heavy metals, drugs, and chemicals.

Ellagic acid (EA) is a polyphenol extracted from many plants. EA modulates inflammatory mediators via antioxidant mechanisms, such as catalase (CAT) activities, superoxide dismutase (SOD), enhancement, increase in glutathione (GSH), and lipid peroxidation (LPO) suppression. EA has anti-apoptotic properties that are thought to be mediated by regulating the expression of B-cell lymphoma 2 (Bcl-2), Bcl-2-associated X protein (Bax), and caspase-3. In this article, we surveyed the literature dealing with the protective effects of EA against different heavy metals, drugs, and natural toxins. The findings indicated that EA has remarkable protective properties against various toxicants. Its protective effects were mostly mediated via normalizing lipid metabolism, oxidative stress, and inflammatory mediators, for example, tumor necrosis factor-α (TNF-α), interleukin-6 (IL-6), and IL-1ß. The results of this study showed that EA has significant protective effects against a varied range of compounds, either chemical or natural. These effects are mainly mediated via intensifying the antioxidant defense system. However, other mechanisms such as inhibition of inflammatory responses and suppression of apoptosis are important.

Design and psychometric properties of the acute care quality in trauma emergency units scale.

BACKGROUND: Systematic trauma care scale could be designed and used by nurses to completely and adequately fulfill a complex care to improve trauma care quality. The purpose of this study was to design and evaluate the psychometric property of the Nursing Care Quality in Trauma Emergency Units and trauma care promotion. METHODS: This methodological study was conducted in 2022. The process of designing and psychometric assessment of the scale was performed in two steps such as Generating an Item Pool and Validity and Reliability evaluation (Item reduction). The construct validity was determined using the experimental intervention; for determining the reliability of the scale and internal consistency, we measured the inter-rater reliability (IRR). Data were analyzed using the SPSS software, version 22. RESULTS: Based on our findings, the CVI and CVR of the scale were 1 and 0.83-1, respectively. A significant difference between the pre- and post-intervention scores in group 1 supports the inference that the construct has been appropriately represented, and the instrument has construct validity (p < 0.001). We found that there was a significant difference in the scores of Patient assessment, Planning and Implementations, and Evaluation of the care plan. The inter-rater reliability method allows the optimal reliability assessment of observational instruments, which was used in this study, and the results confirmed excellent reliability of the instrument. CONCLUSIONS: The validity and reliability of the Nursing Care Quality in Trauma Emergency Units Scale were confirmed. The instrument could successfully assess the process of nursing care in the trauma emergency ward. The use of this checklist is recommended as a valid observational tool for other researchers. STUDY TYPE: Therapeutic/care management.

Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory.

Resonance Raman spectroscopy has long been established as one of the most sensitive techniques for detection, structure characterization, and probing the excited-state dynamics of biochemical systems. However, the analysis of resonance Raman spectra is much facilitated when measurements are accompanied by Density Functional Theory (DFT) calculations that are expensive for large biomolecules. In this work, resonance Raman spectra are therefore computed with the Density Functional Tight-Binding (DFTB) method in the time-dependent excited-state gradient approximation. To test the accuracy of the tight-binding approximations, this method is first applied to typical resonance Raman benchmark molecules, such as ß-carotene, and compared to results obtained with pure and range-separated exchange-correlation functionals. We then demonstrate the efficiency of the approach by considering a computationally challenging heme variation. Overall, we find that the vibrational frequencies and excited-state properties (energies and gradients) that are needed to simulate the spectra are reasonably accurate and suitable for interpretation of experiments. We can therefore recommend DFTB as a fast computational method to interpret resonance Raman spectra.

Depression, anxiety, and stress among Iranian nurses in COVID-19 care wards.

BACKGROUND: Nurses are at the frontline of care provision to patients with coronavirus disease 2019 (COVID-19). The high communicability of COVID-19, high levels of stress associated with the disease, and challenges of care provision to afflicted patients faced nurses in Iran with problems such as depression, anxiety, and stress. The aim of the study was to assess depression, anxiety, and stress among Iranian nurses who provided care to patients with COVID-19. METHODS: This cross-sectional descriptive-analytical study was conducted in 2020-2021. Participants were 468 nurses purposively selected from university hospitals in Iran. They completed two online instruments, namely a demographic questionnaire and the 21-item Depression Anxiety Stress Scale. Data were analyzed using the SPSS software (v. 23.0). RESULTS: Most participants were female (75.9%) and married (73.4%) and held bachelor's degree (88%). The means of participants' age and work experience were 33.59 ± 6.40 years and 10.26 ± 6.61 years, respectively. The mean scores and the prevalence rates of depression, anxiety, and stress were 13.56 ± 5.37 and 74.1%, 13.21 ± 4.90 and 89.7%, and 15.13 ± 4.76 and 54.9%, respectively. The prevalence rates of moderate to severe depression, anxiety, and stress were 43.7%, 73%, and 24%, respectively. The mean scores of participants' depression, anxiety, and stress had significant relationship with their employment status (p < 0.05). Besides, the mean scores of their anxiety had significant relationship with their educational level, employment status, and work shift (p < 0.05). CONCLUSION: Most nurses who provide care to patients with COVID-19 suffer from depression, anxiety, and stress. Psychological support services may be needed for nurses in order to protect and promote their mental health.

Effects of Boswellia species on viral infections with particular attention to SARS-CoV-2.

The emergence of pathogenic viruses is a worldwide frequent cause of diseases and, therefore, the design of treatments for viral infections stands as a significant research topic. Despite many efforts, the production of vaccines is faced with many obstacles and the high rate of viral resistance caused a severe reduction in the efficacy of antiviral drugs. However, the attempt of developing novel natural drugs, as well as the exertion of medicinal plants, may be an applicable solution for the treatment of viral diseases. Boswellia species exhibited a wide range of pharmacological activities in various conditions such as bronchial asthma, rheumatism, and Crohn's illness. Additionally, pharmacological studies reported the observance of practical antiviral activities from different parts of this substance, especially the oleo-gum-resin. Therefore, this work provided an overview on the antiviral properties of Boswellia species and their potential therapeutic effects in the field of COVID-19 pandemic.

Dual-targeted and controlled release delivery of doxorubicin to breast adenocarcinoma: In vitro and in vivo studies.

Doxorubicin (DOX) is a chemotherapeutic drug that belongs to the anthracyclines family. Cardiotoxicity is one of the main limiting factor of prescribing DOX. To reduce its side effects and enhance the drug delivery to the targeted tissues, we aimed to establish a new targeted and controlled release drug delivery system for treatment of breast cancer. In this article, we tried to synthesize a new nanoplatform consisted of DOX conjugate with hydrazide and disulfide bonds to the hyaluronic acid (HA). Firstly, 4,4'-Dithiodibutyric acid (DTBH) was conjugated with HA. Then, 3-aminophenyl boronic acid monohydrate (APBA) was conjugated with DTBH-HA. Subsequently, DOX was added to DTBH-HA-APBA. HA is a natural polymer with the ability to target CD44, a cell surface adhesion receptor, which are highly overexpressed on the surface of variety of cancer cells. Other targeting agent, APBA can target sialic acid on the cancer cells surface and improve the tumor uptake. Formation of The DTBH-HA-APBA conjugate was confirmed by proton nuclear magnetic resonance (1H NMR) spectroscopy. Scanning emission electron microscopy (SEM) images of the DOX-DTBH-HA-APBA displayed a spherical shape with an average diameter of about 70 nm. In vitro drug release study showed considerably different release pattern of DOX from the formulation at acidic pH (5.4) which was higher than normal pH (7.4). Cellular uptake and cellular cytotoxicity analysis were examined in human breast adenocarcinoma cell line (MCF-7) and mouse breast cancer cells (4T1) as positive cell lines and Chinese Hamster Ovary cells (CHO) as negative cell line. Results confirmed that there is a remarkable difference between dual-targeted (DOX-DTBH-HA-APBA) and single targeted (DOX-DTBH-HA) formulations in both positive cell lines regarding internalization and cytotoxicity. In vivo studies indicated that dual-targeted formulation has the best efficacy with minimum side effects in mouse model. Fluorescence imaging of organs revealed that DOX-DTBH-HA-APBA showed greater DOX accumulation compared with DOX-DTBH-HA and free DOX in tumor site. Also, pathological evaluation indicated that there is no observable cardiotoxicity with final formulation.

Comparing the nature of quantum plasmonic excitations for closely spaced silver and gold dimers.

In the new field of quantum plasmonics, plasmonic excitations of silver and gold nanoparticles are utilized to manipulate and control light-matter interactions at the nanoscale. While quantum plasmons can be described with atomistic detail using Time-Dependent Density Functional Theory (DFT), such studies are computationally challenging due to the size of the nanoparticles. An efficient alternative is to employ DFT without approximations only for the relatively fast ground state calculations and use tight-binding approximations in the demanding linear response calculations. In this work, we use this approach to investigate the nature of plasmonic excitations under the variation of the separation distance between two nanoparticles. We thereby provide complementary characterizations of these excitations in terms of Kohn-Sham single-orbital transitions, intrinsic localized molecular fragment orbitals, scaling of the electron-electron interactions, and probability of electron tunneling between monomers.

Metal-Organic Cubane Cage with Trimethylplatinum(IV) Vertices.

Herein we describe the synthesis and characterization of the first platinum(IV) metal-organic cage [(Me3PtIV)8(byp)12](OTf)8 (2), in which the organometallic moieties trimethylplatinum(IV) (PtMe3) occupied the corners of a cubane structure and 4,4'-bipyridine ligands used as linkers. The first-principles density functional theory calculations showed that the highest occupied molecular orbitals were localized on the PtMe3 moieties, while the lowest unoccupied molecular orbitals were distributed on the organic linkers.

Effects of ligands on (de-)enhancement of plasmonic excitations of silver, gold and bimetallic nanoclusters: TD-DFT+TB calculations.

Metal nanoclusters can be synthesized in various sizes and shapes and are typically protected with ligands to stabilize them. These ligands can also be used to tune the plasmonic properties of the clusters as the absorption spectrum of a protected cluster can be significantly altered compared to the bare cluster. In this paper, we computationally investigate the influence of thiolate ligands on the plasmonic intensity for silver, gold and alloy clusters. Using time-dependent density functional theory with tight-binding approximations, TD-DFT+TB, we show that this level of theory can reproduce the broad experimental spectra of Au144(SR)60 and Ag53Au91(SR)60 (R = CH3) compounds with satisfactory agreement. As TD-DFT+TB does not depend on atom-type parameters we were able to apply this approach on large ligand-protected clusters with various compositions. With these calculations we predict that the effect of ligands on the absorption can be a quenching as well as an enhancement. We furthermore show that it is possible to unambiguously identify the plasmonic peaks by the scaled Coulomb kernel technique and explain the influence of ligands on the intensity (de-)enhancement by analyzing the plasmonic excitations in terms of the dominant orbital contributions.

Bis-N-Heterocyclic Carbene Complexes of Coinage Metals Containing Four Naphthalimide Units: A Structure-Emission Properties Relationship Study.

Naphthalimide derivatives provide highly versatile self-assembled systems and aggregated forms with fascinating emission properties that make them potential candidates for many applications such as bioimaging and sensing. Although various aggregated species of naphthalimide derivatives have been well documented, little is known about the correlation between their structure and photophysical properties. Here the preparation of a series of tetrameric naphthalimide molecules in which naphthalimide units are linked by bis-N-heterocyclic carbene complexes of coinage metals is described. An in-depth structural investigation into these tetramers has been carried out in solution and the solid state using spectroscopic methods, X-ray crystallography, and computational methods. The experimental and calculated data indicate that the magnitude of the intramolecular interchromophoric π-interactions increases either by an increase in the metal ionic radius or on going from the solid to the solution state. These tetrameric naphthalimide compounds show intramolecular excimeric emissions in the solid and solution phases. However, the quantum yield efficiencies of these excimeric emissions show a trend similar to that for the intramolecular π-interactions either by going from the solution to the solid state or with an increase in the metal ionic radius. Surprisingly, the amine derivative analogues of the silver(I) compound showed an unusual increase in the emission quantum yield efficiency to 92% in solution due to intramolecular hydrogen bonds between amine substituents on adjacent naphthalimde units.

A meta-meta-analysis: Evaluation of meta-analyses published in the effectiveness of cardiovascular comorbidities on the severity of COVID-19.

On January 2020, WHO confirmed the epidemic outbreak of SARS-CoV-2 as a Health Emergency of International Concern. The aim of this meta-meta-analysis is quantifying meta-analytic findings on the association of cardiovascular disease (CVD) comorbidities and COVID-19 severity. Findings suggest that chances of getting severe COVID-19 disease in patients with CVD is greater than those without CVD. Also, prevalence of CVD in patents with COVID-19 is 0.08 (95% CI = 0.07-0.08). The OR as 3.44 indicates that the odds of getting severe COVID-19 is more than 3 times higher in those with CVD. Also, prevalence of hypertension in patient with COVID-19 is 0.27 (95%CI = 0.27-0.28) and the OR as 2.68 indicates that the odds of getting severe COVID-19 in cases with high blood pressure is more than 2.5 times higher than those without hypertension. It is rational to suppose that persons with coronary artery disease are prone to severe viral infection thereby, guideline-directed diagnosis and medical therapy is vital in CVD patients.

First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles.

From the first month of the COVID-19 pandemic, the potential antiviral properties of hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 suggested that these drugs could be the appropriate therapeutic candidates. However, their side effects directed clinical tests towards optimizing safe utilization strategies. The noble metal nanoparticles (NP) are promising materials with antiviral and antibacterial properties that can deliver the drug to the target agent, thereby reducing the side effects. In this work, we applied both the quantum mechanical and classical atomistic molecular dynamics approaches to demonstrate the adsorption properties of HCQ/CQ on Ag, Au, AgAu, and Pt nanoparticles. We found the adsorption energies of HCQ/CQ towards nanoparticles have the following trend: PtNP > AuNP > AuAgNP > AgNP. This shows that PtNP has the highest affinity in comparison to the other types of nanoparticles. The (non)perturbative effects of this drug on the plasmonic absorption spectra of AgNP and AuNP with the time-dependent density functional theory. The effect of size and composition of NPs on the coating with HCQ and CQ were obtained to propose the appropriate candidate for drug delivery. This kind of modeling could help experimental groups to find efficient and safe therapies.