ABSTRACT
A novel phenoxy-bridged trinuclear nickel(ii) complex [Ni3(mu-L)2(bipy)3](1) (where H3L= (E)-2-hydroxy-N-(2-hydroxy-3,5-diiodophenyl)-3,5-diiodobenzohydrazonic acid, bipy = 2,2'-bipyridyl) has been designed and synthesized as a potential antivirus drug candidate. The trinuclear Ni(ii) complex [Ni3(mu-L)2(bipy)3](1) was fully characterized via single crystal X-ray crystallography. The unique structure of the trinuclear nickel(ii) complex crystallized in a trigonal crystal system with P3221 space group and revealed distorted octahedral coordination geometry around each Ni(ii) ion. The X-ray diffraction analysis established the existence of a new kind of trinuclear metal system containing nickel(ii)-nickel(ii) interactions with an overall octahedral-like geometry about the nickel(ii) atoms. The non-bonded Ni-Ni distance seems to be 3.067 and 4.455 A from the nearest nickel atoms. The detailed structural analysis and non-covalent supramolecular interactions are also investigated by single crystal structure analysis and computational approaches. Hirshfeld surfaces (HSs) and 2D fingerprint plots (FPs) have been explored in the crystal structure to investigate the intermolecular interactions. The preliminary analysis of redox and magnetic characterization was conducted using cyclic voltammetry measurements and a vibrating sample magnetometer (VSM), respectively. This unique structure shows good inhibition performance for SARS-CoV-2, Omicron and HIV viruses. For insight into the potential application of the Ni(ii) coordination complex as an effective antivirus drug, we have examined the molecular docking of the trinuclear Ni(ii) complex [Ni3(mu-L)2(bipy)3](1) with the receptor binding domain (RBD) from SARS-CoV-2 (PDB ID: 7MZF), Omicron BA.3 variant spike (PDB ID: 7XIZ), and HIV protease (PDB ID: 7WCQ) viruses. This structure shows good inhibition performance for SARS-CoV-2, Omicron S protein and HIV protease viruses;the binding energies (DELTAG) and the respective Ki/Kd (inhibition/dissociation constants) correlation values are -8.9 (2.373 muM or 2373 nM), -8.1 (1.218 muM or 1218 nM) and -7.9 (0.874 muM or 874 nM), respectively. The results could be used for rational drug design against SARS-CoV-2 Omicron variant and HIV protease viruses.Copyright © 2023 The Royal Society of Chemistry.
ABSTRACT
Background: Rebound of SARS-CoV-2 RNA and symptoms has been reported in people treated with nirmatrelvir/ritonavir. Since the natural course of viral and symptom trajectories during COVID-19 have not been well described, we evaluated the incidence of viral rebound and symptom relapse in untreated individuals with mild-to-moderate COVID-19. Method(s): This analysis included 563 participants randomized to placebo in the ACTIV-2/A5401 platform trial. Participants recorded the severity (scored as 0-3) of each of 13 targeted symptoms daily from days 0-28, with symptom score being the summed score (0-39). Symptom rebound was defined as >=4 point increase in symptom score between the maximum and the preceding minimum score. Anterior nasal (AN) swabs were collected for SARS-CoV-2 RNA testing on days 0-14 and 28. Viral rebound was defined as a >=0.5 log10 RNA copies/mL increase from the immediately preceding time point to a level >=3.0 log10 RNA copies/mL, with high-level rebound defined as an increase of >=0.5 log10 copies/mL to a level >=5.0 log10 RNA copies/mL. To mirror the timing of a 5-day nirmatrelvir/ritonavir course, a supportive analysis was conducted where participants were only classified as rebounders if their rebounds occurred on or after day 5. Result(s): Symptom rebound was identified in 26% of participants at a median [Q1, Q3] of 6 [4, 9] days after study entry and 11 [9, 14] days after initial symptom onset. Individuals with symptom rebound were more likely to be female, at high risk for progression to severe disease, have shorter time since symptom onset at study entry, and have higher symptom score and higher AN viral levels day 0. Viral rebound was detected in 32%, with high-level rebound in 13% of participants. Participants with viral rebound were older, more likely to be at low risk for progression to severe disease and had higher median AN viral level at day 0. Most symptom and viral rebound were transient with 89% of symptom rebound and 95% of viral rebound events occurring for only a single day before improving. The combination of symptom and high-level viral rebound was observed in 3% of participants. In the supportive analysis of rebound occurring >=5 days after study entry, 22% and 20% of participants met symptom and viral rebound criteria, respectively, but only 1.2% of participants met criteria for both symptom and high-level viral rebound. Conclusion(s): Symptom or viral rebound in the absence of antiviral treatment is common, but the combination of symptom and viral rebound is rare.
ABSTRACT
Background: Amubarvimab and romlusevimab are anti-SARS-CoV-2 monoclonal antibodies (mAbs) that significantly reduced the risk of hospitalizations or death in the ACTIV-2/A5401 trial. SARS-CoV-2 variants (e.g., Delta, Epsilon, Lambda) harbor mutations against romlusevimab. We evaluated viral kinetics and resistance emergence in individuals treated with mono versus dual-active mAbs. Method(s): The study population included 789 non-hospitalized participants at high risk of progression to severe COVID-19 enrolled in the ACTIV-2/ A5401 platform trial (NCT04518410) and received either placebo (n=400) or amubarvimab plus romlusevimab (n=389). Anterior nasal (AN) swabs were collected for SARS-CoV-2 RNA testing on days 0-14, and 28. Spike (S) gene nextgeneration sequencing were performed on samples collected at study entry and the last sample with viral load >=2 log10 SARS-CoV-2 RNA copies per ml. We compared viral load kinetics and resistance emergence with single versus dual-active mAbs by categorizing participants as harboring variants sensitive to amubarvimab alone (Delta, Epsilon, Lambda, Mu) versus those sensitive to both mAbs (Alpha, Beta, Gamma, Others). Result(s): Study participants receiving single and dual-active mAbs had similar demographics, baseline AN viral load, baseline symptom score and duration since symptom onset. The most common SARS-CoV-2 variant in the study population was Delta (26%) followed by Gamma (19%), Alpha (12%), and Epsilon (10%). In those with successful sequencing, 37% (N=111) were infected with a variant sensitive to amubarvimab alone and 63% (N=188) were infected with a variant sensitive to both mAbs. Compared to treatment with a singleactive mAb, treatment with dual-active mAbs led to faster viral load decline at study day 3 (p=0.0001) and day 7 (p=0.003). Treatment-emergent resistance mutations were significantly more likely to be detected after amubarvimab plus romlusevimab treatment than placebo (2.6% vs 0%, P=0.0008). mAb resistance was also more frequently detected in the setting of single-active mAb treatment compared to dual-active mAb treatment (7.2% vs 1.1%, p=0.007). Participants with emerging mAb resistance had significantly higher pretreatment SARS-CoV-2 nasal viral RNA levels. Conclusion(s): Compared to single-active mAb therapy, dual-active mAb therapy led to significantly faster viral load decline and lower risk of emerging mAb resistance. Combination mAb therapy should be prioritized for the next generation of mAb therapeutics.
ABSTRACT
SARS-CoV-2 Main protease (Mpro) is a well-known drug target against SARS-CoV-2 infection. Identification of Mpro inhibitors is vigorously pursued due to its crucial role in viral replication. The present study was aimed to identify Mpro inhibitors via repurposing of US-FDA approved drugs by STD-NMR spectroscopy. In this study, 156 drugs and natural compounds were evaluated against Mpro. Among them, 10 drugs were found to be interacting with Mpro, including diltiazem HCl (1), mefenamic acid (2), losartan potassium (3), mexiletine HCl (4), glaucine HBr (5), trimebutine maleate (6), flurbiprofen (7), amantadine HCl (8), dextromethorphan (9), and lobeline HCl (10) in STD-NMR spectroscopy. Their interactions were compared with three standards (Repurposed anti-viral drugs), dexamethasone, chloroquine phosphate, and remdesivir. Thermal stability of Mpro and dissociation constant (Kd) of six interacting drugs were also determined using DSF. RMSD plots in MD simulation studies showed the formation of stable protein-ligand complexes. They were further examined for their antiviral activity by plaque reduction assay against SARS-CoV-2, which showed 55-100% reduction in viral plaques. This study demonstrates the importance of drug repurposing against emerging and neglected diseases. This study also exhibits successful application of STD-NMR spectroscopy combined with plaque reduction assay in rapid identification of potential anti-viral agents.
Subject(s)
Antiviral Agents , COVID-19 , Humans , Antiviral Agents/pharmacology , Antiviral Agents/chemistry , SARS-CoV-2 , Drug Repositioning , Protease Inhibitors/pharmacology , Protease Inhibitors/chemistry , Molecular Docking Simulation , Molecular Dynamics SimulationABSTRACT
Corona virus pandemic started in 2019, is due to severe acute respiratory syndrome coronavirus 2 (SARS-Co V-2), that belongs to the family of coronaviruses and primarily affects the respiratory system. This disease affected millions of people across the world since 2020. This has wide spectrum clinical infection leading to affect in liver and Kidney. So, this study was conducted to illustrate severity of affect of this virus to liver in kidneys in CO VID-19 patients. Blood samples was collected from COVID-19 patients after their consent and access for Liver and Kidney function test in hospital laboratory. The obtained data was statistically analysed with control subjects. Two sample unpaired t-test was done for comparing data with control values obtained. The study was conducted on 50 non co-morbidity COVID-19 patients arriving at tertiary care hospital, Bareilly. And it is compared with LFT & KFT values of 50 healthy subjects. It was obtained that ALT, AS T & BUN values are significantly (P<=0.05) higher in COVID-19 patients. Though the mean values were not high at critical level.By this study we conclude that patients of COVID-19 without co-morbidity don't have critical severity on liver and kidney damage. ALT, AST and BUN could be independent factors for predicting the severity of CO VID-19. Further studies need to be done on these factors.
ABSTRACT
The aim of this review article is planning to collect, transport, processing and dispose of hazardous and non-hazardous biomedical waste, with a special concern on the biomedical waste tracking system in India. This review article sheds insight on some of the tracking systems of COVID-19 waste over the barcode, IoT, and GPS-based trash monitoring, related to COVID-19 waste management. Better waste management may reduce the amount of time that garbage is exposed to the environment and the risk of transportation. COVID-19 waste treatment facility might assist to reduce the risk of coronavirus transmission, as well as the hazardous component risk respectively. © 2021 Taylor & Francis Group, LLC.
ABSTRACT
The aim of this study was to synthesize and examine the molecular docking of a Mo(VI) complex [Mo(dien)O3] (1), {N1-[2-(amino)ethyl]ethane-1,2-diamine}-[tris(oxido)]-molybdenum(VI) as a potential antivirus drug against the SARS-CoV-2, HIV and polio viruses. [Mo(dien)O3] (1) was fully characterized, including single crystal x-ray crystallography. The complex was crystallized in the orthorhombic crystal system with Pbcm space group and has distorted octahedral coordination geometry. DFT calculations have been explored for structure-property relationships. The Hirshfeld surface analysis and 2D fingerprint plots were also performed to investigate intermolecular interactions in the crystal structure. Antibacterial activities of 1 were also studied. In order to have insight into the potential application of 1 as an effective antivirus agent, we have examined the molecular docking of 1 with SARS-CoV-2 Mpro (PDB ID: 7N0I), HIV virus (PDB ID: 6MCF), Polio virus (PDB ID: 1HXS), and DNA duplex dodecamer (PDB ID: 1BNA). The molecular docking results reveal that 1 with Mpro of SARS-CoV-2, HIV-1 RNA and Polio virus resulted in binding energies (ΔG) of −9.9 kcal/mol, −8.8 kcal/mol and −8.4 kcal/mol with good inhibition constant (Ki) of 6.539 µM, 5.113 µM and 4.237 µM, respectively. Overall, in silico molecular docking predicts potential antivirus effects of 1 against the virus of SARS CoV-2, HIV, and Polio. © 2023 Informa UK Limited, trading as Taylor & Francis Group.
ABSTRACT
Background: The present radiological COVID literature is mainly confined to the CT findings. Using High Resolution Computed tomography (HRCT) as a regular 1st line investigation put a large burden on radiology department and constitute a huge challenge for the infection control in CT suite. Materials and Methods: A prospective study of 700 consecutive COVID positive cases who underwent Chest Xray (CXR) and HRCT thorax were included in the study. Many of these CXR were repeated and followed up over a duration of time to see the progression of disease. Results: 392/700 (56%) were found to be negative for radiological thoracic involvement. 147/700 (21%) COVID positive patients showed lung consolidations, 115/700 (16.5%) presented with GGO, 40/700 (5.7%) with nodules and 42/700 (6%) with reticular–nodular opacities. 150/700 patients (21.4 %) had mild findings with total RALE severity score of 1-2. More extensive involvement was seen in 104/700 (14.8 %) and 43/700 (6.2%) patients, who had severity scores of 3-4 and 5-6 respectively. 11/700 patients had a severity score of >6 on their baseline CXR. Those with severity score of 5 or more than 5 (54/700, 7.7%) required aggressive treatment with mean duration of stay of 14 days, many of them died also (23/54, 42.5%). Conclusion: In cases of high clinical suspicion for COVID-19, a positive CXR may obviate the need for CT. Additionally, CXR utilization for early disease detection and followup may also play a vital role in areas around the world with limited access to CT and RT-PCR test.
ABSTRACT
A series of nickel(II) and copper(II) complexes viz. [Ni(L1)2](1), [Cu(L1)2](2), [Ni(L2)2](3) and [Cu(L2)2](4) (where L1H=(E)-N-phenyl-2-(thiophen-2-ylmethylene)hydrazine-1-carboxamide, L2H=(E)-2-((3-methylthiophen-2-yl) methylene)N-phenylhydrazine-1-carbothioamide), have been synthesized and designed as potential inhibitors against SARS-CoV-2 and HIV-1 virus. The quantum computational calculations are used for structure-property relationship. A detailed structural and non-covalent supramolecular interaction in the ligand (L1H) is investigated by single crystal structure analysis and computational approaches. Hirshfeld surface analysis is done in the crystal structure of the ligand (L1H), while 3D topology of the crystal packing is visualized through an energy framework. To find potential inhibitors of the SARS-CoV-2 and HIV-1 virus, molecular docking of the ligands and their corresponding metal complexes with SARS-CoV-2 and HIV-1 virus is performed. The X-ray crystallographic structure of the main protease of the SARS-CoV-2 (PDB ID: 7VNB) and HIV-1 virus (PDB ID: 1REV) is retrieved from the protein data bank and used as receptor proteins. The molecular docking results has shown that Schiff bases and their complexes with SARS-CoV-2 and HIV-1 virus exhibited good binding affinity at binding site of receptor protein. It is also observed that the binding affinities of the Schiff bases and metal complexes towards SARS-CoV-2 are comparatively higher than the HIV virus. This study may offer the new antivirus drug candidates against SARS-CoV-2 and HIV-1 virus. © 2022 Indian Journal of Chemistry (IJC). All right reserved.
ABSTRACT
Covid-19, a virus-driven pandemic, has shown the world the possible dangers posed by microorganisms like bacteria, viruses, rickettsia, fungi, and their toxins. However, genetically engineered microorganisms are helpful in various biosciences fields, including medication, horticulture, and fundamental investigation into life processes. Among these, some genetically altered microorganisms have drastic potential to cause harm to humans, and the environment, like the current coronavirus pandemic has shaken the world with fatalities caused by it worldwide and crashed the global economy. On the one hand, genetically engineered organisms help understand the ultrastructure of these organisms and as a tool to combat the disease caused by them. On the other, the increasing research on this also poses a threat to the occurrence of pandemics throughout the world. In India, genetically altered microorganisms are regulated by the Rules, 1989 under sections 6,8 and 25 of the Environment Act, 1986. Bioterrorism is the systematic and deliberate deployment of hazardous organisms such as bacteria, viruses, or toxins to spread infectious diseases on a massive scale to wipe out a vast population. The global incidents of the recent twenty years presented that the danger of biological fighting isn't a fictional thing yet a harsh truth. Hazardous microbes can be utilised in bioterrorism by seeing flare-ups brought about by microorganisms. So, there is a need to improve the countermeasures to tackle the spread of infectious diseases. This review covers the various regulations for genetically altered microorganisms in India regarding their sale, import-export storage, and creation, emphasising regulating bodies;their constitution, and application forms for the registrations and approval for research on such microorganisms, and this assessment presents a clear overview of the country's probable biothreats, current laws, and regulations to combat such incidents, with a significant necessity for their execution, and biodefense measures for readiness and defence, in favour of making India a bioterror-free country. Copyright © 2022 Assiut University. All rights reserved.
ABSTRACT
Objectives: To report a case of complete loss of vision due to delay in diagnosis of fungal keratitis caused by Exserohilum rostratum in an immunocompetent patient from the arid area of north-west India. Method(s): A65-year-old femalefarmer was admittedto ophthalmology witha history ofpain, redness, watering, andforeign body sensation in the left eye for 2 months. She had a history of trauma by splinters 2 months back. On ocular examination, a large corneal ulcer of about 7 x8 mm size at 2-8'o' clock position in the left eye was present with diffuse corneal edema. She had no history of diabetes mellitus, hypertension, tuberculosis, COVID-19, and steroid eye drops instillation.There was no relevant previous history of any ocular surgery also. She was negative for hepatitis-B and human immune deficiency virus on serology. All her hematological parameters were within normal limits. Patient was treated with moxifloxacin, carboxy methyl cellulose eye drops, and Neosporin eye ointment for around 2 months at primary health care facilities and later referred to our hospital for further management. Corneal scraping of the patient was sent to our laboratory for potassium hydroxide mount and culture identification. Result(s): Fungus was identified as E. rostratum on the basis of gross, macroscopic, and microscopic morphology. Gram's staining was bacteriologically negative while true fungal hyphae were seen. In KOH mount pigmented, septate, and branched true hyphae were seen. Bacterial culture was reported sterile. Lactophenol cottonblue mount of culturerevealed dematiaceoushyphae alongwith 4-9septate elongated, ellipsoid macro-conidia of 14-90 mum with prominent dark conspicuous hilum and geniculate conidiophore arranged sympodially. On the basis of these characteristics, it was diagnosed as E. rostratum. After the diagnosis patient was switched over to topical natamycin 5% two hourly and oral itraconazole 200 mg BD from moxifloxacin and neosporin.To which the patient responded symptomatically.Ulcer healed in a month leaving behind a lateral scar. However, vision is permanently compromised and the patient is advised for therapeutic penetrating keratoplasty (TPK). Conclusion(s): Exserohilum rostratum is generally regarded as a pathogen in hot and humid climates.However, the isolation of this organism in our area highlights the pathogenic potential of this emerging fungus in arid climates also.Ophthalmologists need to be made aware of the significance of prompt mycological identification to prevent vision loss.
ABSTRACT
Herein, we report the in silico design and synthesis of two new nickel(ii) coordination complexes, viz., [Ni(L-1)][(PPh3)]DMF (1) and [Ni(L-2)] (2), based on Schiff bases derived from the 2-hydroxy-1-naphthaldehyde moiety (where, (LH2)-H-1 = (E)-3-(((5-chloro-2-hydroxyphenyl)imino)methyl)naphthalene-2-ol), ((LH2)-H-2 = 2,2 & PRIME;-((1E,1 & PRIME;E)-(ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(naphthalen-2-ol)), PPh3 = (triphenylphosphine). The synthesized ligands (LH2)-H-1 and (LH2)-H-2 were coordinated to Ni(ii) ions through the tridentate-ONO and tetradentate-N2O2 donor atoms, respectively. The newly synthesized complexes were fully characterized using X-ray crystallography analysis. The synthesized complexes (1) and (2) crystallized in the triclinic and monoclinic crystal system with the P1 and P21/c space group, respectively, and exhibited a square planar geometry around the Ni(ii) ions. Computational approaches were employed to determine the structure-property relationship of the complexes. Hirshfeld surface analysis was also performed to investigate intermolecular interactions in the crystal systems. The strength of the interaction and 3D topology of crystal packing were visualized through an energy framework. To gain insights into the potential application of Ni(ii) complexes as effective SARS-CoV-2 Omicron inhibitors, we performed the following docks (a) Ni(ii) complexes with S protein from original SARS-CoV-2 (PDB ID: 7CWO), (b) Ni(ii) complexes with selected Omicron targets (PDB ID: 7QTK and 7WK8) and (c) controls ivermectin and levosalbutamol with the original SARS-CoV-2 spike protein and the Omicron S proteins. The synthesized Ni(ii) complexes (1) and (2) showed good docking results with the S protein of SARS-CoV-2, where the binding energies (& UDelta;G) and respective K-i (inhibition constants) correlation values are -7.38 (3.87 mu M) and -8.82 (341.77 nM), respectively. The molecular docking results revealed that the synthesized complexes (1) and (2) with the SARS-CoV-2 Omicron target protein (PDB ID: 7QTK) resulted the binding energy (& UDelta;G) of -7.46 kcal mol(-1) with an inhibition constant (K-i) of 3.39 mu M and binding energy (& UDelta;G) of -7.56 kcal mol(-1) with an inhibition constant (K-i) of 2.89 mu M, respectively. Similarly, the synthesized Ni(ii) complexes (1) and (2) with the SARS-CoV-2 Omicron target protein (PDB ID: 7WK8) exhibited the binding energy (& UDelta;G) and inhibition constant (K-i) of -7.03 kcal mol(-1) and 7.08 mu M and -7.89 kcal mol(-1) and 1.64 mu M, respectively. It was predicted that ivermectin shows a larger binding energy (& UDelta;G) for S proteins compared to levosalbutamol after molecular docking. Further, in silico ADMET to predict the drug-likeness behaviour and pharmacokinetic response of the synthesized complexes was also explored. Overall, the present study suggests that nickel(ii) complexes can be considered as potential therapeutic drugs against the Omicron target protein of SARS-CoV-2.
ABSTRACT
Background: Corona virus emerged in China in December 2019 and quickly spread over the world, causing a pandemic. The probable link between the occurrence of neurological abnormalities and the CT severity score (CTSS) in COVID-19 participants is less understood. The purpose of this study was to look at the neurological symptoms of COVID-19 on CT head and determine whether there was a link between thorax and brain imaging abnormalities in COVID-19 patients. Method(s): Total 135 Hospitalized COVID positive patients with acute neurological symptoms underwent both CT head and CT thorax during their hospital stay were included in the study. All the patients with neuroimaging were divided into 2 groups: first being patients with acute neuroimaging findings and the second being the patients with chronic/normal neuroimaging findings. Result(s): The most common CT head imaging findings in these individuals were acute ischemic infarcts in 54 (40%) and acute intracranial haemorrhage in 8 (6%). When compared to individuals with normal/chronic neurological results, a greater mean chest CTSS was found in patients with acute abnormalities on CT head (14.1 [SD-3.2] versus 6.5 [SD-3.3]). However, no statistical correlation could be shown between a greater CTSS and the occurrence of acute neurological disorders. Conclusion(s): There was no link between a greater CTSS and the occurrence of neurological disorders on CT scans. As a result, increased lung involvement severity may not be a good predictor of brain involvement in COVID patients. Copyright © 2022 Ubiquity Press. All rights reserved.
ABSTRACT
The primary goal of this research was to determine students' attitudes toward India's competitive NEET exam. It is an entrance examination in India for students who want to attend any graduate medical degree, dentistry course, or postgraduate programme in government or private medical institutes for MBBS and BDS courses, NEET-UG (undergraduate). The purpose of NEET is to alleviate the mental and financial pressure on medical students who must take as many as 17 different tests throughout the country in a time-consuming, expensive, stressful, confusing, and often opaque system. Many states have opposed, stating that NEET does not correspond to their curriculum and that tests in only English and Hindi are unfair;nevertheless, these objections can be addressed by developing a unified curriculum and delivering NEET in vernacular languages. It also examines the impact of the COVID-19 programme on learning anatomy, as well as comparing students' perceptions of "face-to-face" versus "online" competitive exams, and evaluating their impact on student performance.The goal of this study was to find out what causes student stress when they are studying for a competitive exam.We have gathered those significant reasons that students face, as well as their benefits and drawbacks, in this paper on Student's Perception of Online Competitive Exam "NEET EXAM." Our research included a fact study and predictive analysis of relevant records and data related to our research objective, which assisted us in coming to a conclusion about this, as well as its challenges and opportunities. Copyright © 2022, Anka Publishers. All rights reserved.
ABSTRACT
Background: The present radiological COVID literature is mainly confined to the CT findings. Using High Resolution Computed tomography (HRCT) as a regular 1st line investigation put a large burden on radiology department and constitute a huge challenge for the infection control in CT suite. Material(s) and Method(s): A prospective study of 700 consecutive COVID positive cases who underwent Chest Xray (CXR) and HRCT thorax were included in the study. Many of these CXR were repeated and followed up over a duration of time to see the progression of disease. Result(s): 392/700 (56%) were found to be negative for radiological thoracic involvement. 147/700 (21%) COVID positive patients showed lung consolidations, 115/700 (16.5%) presented with GGO, 40/700 (5.7%) with nodules and 42/700 (6%) with reticular-nodular opacities. 150/700 patients (21.4 %) had mild findings with total RALE severity score of 1-2. More extensive involvement was seen in 104/700 (14.8 %) and 43/700 (6.2%) patients, who had severity scores of 3-4 and 5-6 respectively. 11/700 patients had a severity score of >6 on their baseline CXR. Those with severity score of 5 or more than 5 (54/700, 7.7%) required aggressive treatment with mean duration of stay of 14 days, many of them died also (23/54, 42.5%). Conclusion(s): In cases of high clinical suspicion for COVID-19, a positive CXR may obviate the need for CT. Additionally, CXR utilization for early disease detection and followup may also play a vital role in areas around the world with limited access to CT and RT-PCR test. Copyright © 2022, Dr Yashwant Research Labs Pvt Ltd. All rights reserved.
ABSTRACT
Three transition metal complexes with general formula [M(L)(2)] (Co = (1), Cr = (2) and Ni = (3)), were synthesized by treating CoCl2/CrCl3 center dot 6H(2)O/NiCl2 center dot 6H(2)O with an ONS-donor Schiff base ligand (HL) derived from the condensation of 3,5-Diiodosalicylaldehyde and 4,4-Dimethyl-3-thiosemicarbazide. The geometry around the centre metal ions was octahedral as revealed by the data collection from spectroscopic studies. The newly synthesized compounds were fully characterized by various physicochemical and spectroscopic methods. DFT calculations were performed on the compounds to get a structure-property relationship. Some global reactivity descriptors like chemical potential (mu), electronegativity (chi), hardness (eta) and electrophilicity index (omega) were also evaluated using DFT method. The ADMET prediction analyses have been explored. Molecular dynamics simulations were also studied. Besides this, to find a potential inhibitor for anti-SARS-CoV-2, metal complexes are also assessed through molecular docking and 3-D visualizations of intermolecular interactions against main protease (M-pro) of SARS-CoV-2 (PDB ID: 7JKV). The molecular docking calculations of the complex (1) into the main protease of SARS-CoV-2 virus (PDB ID: 7JKV) revealed the binding energy of -7.2 kcal/mol with an inhibition constant of 2.529 mu M at inhibition binding site of receptor protein. Complex (2) with SARS-CoV-2 resulted in the binding energy of -7.8 kcal/mol and the inhibition constant of 5.231 mu M. Similarly, complex (3) with SARS-CoV-2 (PDB ID: 7JKV) exhibited the binding energy and the inhibition constant of -7.5 kcal/mol and 3.585 mu M respectively at inhibition binding site of receptor protein. Overall, in silico studies explored the potential role of metal complexes, which would offer new drug candidates against SARS-CoV-2.
ABSTRACT
Introduction: Rhino-cerebral Mucormycosis (RCM), in the pre-Coronavirus Disease-2019 (COVID-19) era, was thought to be solely associated with an immunocompromised state. However,anunforeseenoutbreakinthenumberofmucormycosis cases was seen with the increase in Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) infection. Aim: To study and investigate the clinical characteristics, imaging findings, associated risk factors, and clinical outcomes in COVID-19 associated mucormycosis. Materials and Methods: A retrospective cohort study was conducted comprising 480 cases of COVID-19 associated mucormycosis who presented to the institution between April 2020 and September 2020. The clinical and radiological data were studied and analysed. results: Out of a total of 480 cases, 443 (92.29%) were found to suffering from diabetes mellitus and 392 patients (81.66%) had a history of steroids intake in the studied population. Facial or per orbital swelling followed by pain were the most frequent presenting complaints found in 188 (39.16%) and 162 (33.75%) patients, respectively. Nasal septum and middle turbinate were the most common sites of disease involvement on nasal endoscopic examination. On radiological imaging, maxillary (438;91.25%) was the most commonly involved sinus followed by ethmoids (395;82.29%). Premaxillary/retroantral fat and orbits were the most common sites of extra sinonasal spread of infection found in 278 (57.91%) and 244 (50.83%) patients, respectively. About 238 (49.58%) patients showed bony erosion and dehiscence. Intracranial complications were seen in 73 (15.21%) patients. Glycated Haemoglobin (HbA1c) levels showed significant value with higher disease staging. Oxygen supplementation was frequently associated with extrasinus spread of infection. A total of 44 (9.17%) patients succumbed to death despite aggressive antifungal treatment. conclusion: COVID-19 associated RCM shows frequent and extensive spread to extrasinus regions, especially with uncontrolled diabetes mellitus, steroid administration, and oxygen supplementation. High clinical suspicion, early imaging, and prompt institution of antifungal therapy can aid in reducing mortality rate.
ABSTRACT
Introduction: Globally anemia is one of the most important health problems. Adolescents are young people between the ages of 10 to 19 years. Anemia in adolescence may cause a wide range of functional consequences across the life course, including reduced resistance to infection, impaired physical performance and neurodevelopment, and suboptimal schooling outcomes. Aims and objectives: To estimate the prevalence of anemia, to determine the morphological types and patterns of anemia and to assess the etiological factors for different types of anemia among adolescent age group of Eastern India. Materials and methods: It is a retrospective observational study conducted in the department of Hematology at a tertiary care center in Bihar with a sample size of 200 cases. All patients belonging to adolescent age group (10-19 years) having sign and symptoms of anemia were chosen for study whereas children less than 10 years, patients on hematinic and Covid and viral positive cases were excluded. Clinical and demographic data along with hematological findings were retrieved from medical records and data were analysed by SPSS version 25. Results: 55% (n=110) patients were males while 45% (n=90) were females. Amongst males, 31.9% (n=23) were anemic in early adolescent age group and 39.4% (n=15) were anemic in age group 15-19years. While in females, 48.8% (n=21) were anemic in early adolescents and 78.7% (n=37) were anemic in late adolescent age group. Overall prevalence of anaemia among the study subjects was found to be 40.9 %. The prevalence of mild and moderate anaemia was almost similar, each comprising of 39.1% and 39 % respectively whereas 3.1% cases had severe anaemia. Conclusion: The prevalence of anemia amongst adolescents was a moderate public health problem. Factors associated with anemia were low socioeconomic status, rural background, larger family size, poor dietary habits and personal hygiene.
ABSTRACT
This paper describes the structure-based design and synthesis of two novel square-planar trans-N2O2 Cu(II) complexes [Cu(L-1)(2)] (1) and [Cu(L-2)(2)] (2) of 2-((Z)-(4-methoxyphenyhmino)methyl)-4,6-dichlorophenol ((LH)-H-1) and 2-((Z)-(2,4-dibromophenyhmino)methyp-4-bromophenol ((LH)-H-2) as potential inhibitors against the main protease of the SARS-CoV-2 and HIV viruses. Copper complexes (1) and (2) crystallize in a monoclinic crystal system with P2(1)/n in and P2(1)/c space groups, respectively [a = 12.4630(12) angstrom, b = 9.2765(10) angstrom, c = 12.6425(13) angstrom, alpha = 90 degrees, beta = 111.863 degrees, gamma = 90 degrees and Z = 2 for [Cu(L-1)2] (1);a = 10.1185(13) angstrom, b = 10.9809(12) angstrom, c = 12.5803(13) angstrom, alpha = 90 degrees, beta = 103.795 degrees, gamma = 90 degrees, and Z = 2 for [Cu(L-2)(2)] (2)]. Single crystal X-ray diffraction studies revealed that both complexes exhibit square-planar geometry (tau = 0). Quantum computational calculations were used for the structure-property relationship. Detailed structural and non-covalent supramolecular interactions in the complexes were investigated by single crystal structure analysis and computational approaches. Hirshfeld surface and 2D fingerprint plots were explored in the crystal structure of the complexes. The strength of the interaction and 3D topology of the crystal packing are visualized through an energy framework. Further, inspired by recent developments to find a structure-based drug design for inhibitors of the SARS-CoV-2 main protease, molecular docking of the copper complexes with the SARS-CoV-2 main protease for COVID-19 was performed. The X-ray crystallographic structures of the main protease of the SARS-CoV-2 virus (PDB ID: 6XBG) and HIV virus (PDB ID: 1JLE and 1UUD) were retrieved from the protein data bank and used as receptor proteins. The molecular docking calculations of complexes (1) and (2) with SARS-CoV-2 virus revealed binding affinities of -9.8 kcal mol(-l) and -9.4 kcal mol(-l) with inhibition constants of 2.912 mu M and 2.813 mu M, respectively, at the inhibition binding site of the receptor protein. Besides this, molecular docking against HIV-1 reverse transcriptase (PDB ID: 1JLE) and HIV-1 TAR RNA (PDB ID: 1UUD) were also studied. The molecular docking results also showed that copper complexes with HIV-1 and HIV-1 RNA exhibited good binding affinities and inhibition constants at the binding site of the receptor protein. It was observed that the binding affinities of the copper complexes towards SARS-CoV-2 were comparatively higher than towards the HIV virus. Overall, an in silico molecular docking study suggests the potential role of copper complexes as antivirus drug candidates targeting the SARS-CoV-2 M-pro and HIV protease inhibitors.
ABSTRACT
Two novel copper(II) Schiff base complexes, [Cu(L-1)(2)] (1) and [Cu(L-2)(CH3OH)(Cl)] (2) of [(Z)-(5-chloro-2-((3,5-dichloro-2-hydroxybenzylidene)amino)phenyl)(phenyl)methanone ((LH)-H-1) and (Z)-(2((5-bromo-2-hydroxybenzylidene)amino-5-chlorophenyl)(phenyl)methanone)((LH)-H-2)], have been designed, synthesized and characterized. The crystal structures of both complexes were solved by single-crystal X-ray analysis, which revealed that complex (1) has a square planar geometry with a tetrahedral distortion, while complex (2) exhibits a square pyramid structure with distortion geometry. DFT calculations were performed on the complexes to investigate the structure-property relationship. Hirshfeld surface analyses have also been explored in the crystal structure of complexes. Additionally, their potential applications against the SARS-COV-2 virus were explored by in silico docking studies. We found stable docked structures wherein docked copper(ii) complexes (1) and (2) could readily bind to the viral proteins (PDB ID: 7BUY and 7BRP) of the SARS-CoV-2 main protease (M-pro) active-site region. The molecular docking calculations of complex (1) into the main protease of SARS-CoV-2 (PDB ID: 7BUY) revealed a binding energy of -9.8 kcal mol(-1) with an inhibition constant of 4.235 mu M, whereas that of complex (2) with SARS-CoV-2 resulted in a binding energy of -9.3 kcal mol(-1) and an inhibition constant of 3.152 mu M. Similarly, copper complexes (1) and (2) with SARS-CoV-2 main protease (PDB ID: 7BRP) exhibited binding energy and inhibition constant of -8.7 kcal mol(-1) and 2.585 mu M;-8.2 kcal mol(-1) and 2.359 mu M, respectively, at the inhibition binding site of the receptor protein. Overall, our in silico studies explored the potential role of copper complexes, which would offer new drug candidates against SARS-CoV-2.