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Many studies have dealt with the medicinal properties of Jatropha curcas;however, there are limited studies on the scope of its antiviral potential. This is a fact associated with the current challenges posed by HIV-AIDS and COVID-19, which has reinforced the need to expand the knowledge about its antiviral resource. Based on the search for natural products with anti-HIV-1 and anti-SARS-CoV-2 activities, this work analyzed the extract of J. curcas seed, the structure of the plant whose antiviral references were not found in the literature, and the compounds that can potentiate it as a candidate for herbal medicine. GC-MS analysis was used to screen for the active substances of the J. curcas seeds, and the literature was searched to find those with anti-HIV-1 and anti-SARS-CoV-2 indication. The results showed they have 27 compounds, of which glycerol 1-palmitate, stigmasterol and gamma-sitosterol were shown to have antiviral action in the literature. Regarding glycerol 1-palmitate, no detailed description of its antiviral action was found. Stigmasterol and gamma-sitosterol act as anti-HIV-1 and anti-SARS-CoV-2, respectively, inhibiting the reverse transcriptase of HIV-1, the proteases 3CLpro, PLpro and the spike proteins of SARS-CoV-2. However, despite the fact that the extract of J. curcas seeds consist of antiviral compounds that fight against the etiological agents of HIV-AIDS and COVID-19, it is concluded that there is a need to deepen this evidence, by in vitro and in vivo assays.
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Aim: The contagious disease COVID 19 is a recently out-broken pandemic situation which threatens humankind all over the world. Siddha system of medicine is one of the traditional medical systems of India, which has provided a novel remedy for many epidemics like Dengue, Chicken guinea earlier. On evaluating the literature evidence and considering the mortality and severity of the disease, we have attempted to identify the possible inhibition of viral replication by "Karisalai Chooranam" - a polyherbal Siddha formulation which contains herbs like Karisalai (Wedelia chinensis), Thoodhuvelai (Solanum trilobatum), Musumusukai (Melothria maderaspatana) and Seeragam (Cuminum cyminum). The aim of this study was to identify the bioactive components present in Karisalai chooranam and pin down the components that inhibit COVID 19 protease by In Silico molecular docking analysis. Material and methods: The study was performed for the active compounds present in the herbs (Wedelia chinensis - Benzoic acid, Solanum trilobatum- Disogenin, Melothria maderaspatana- beta-sitosterol, Cuminum cyminum L- Coumaric acid and Limonene) with three potential targets, PDB id: 6LU7 3-chymotrypsin-like protease (3CLpro), PDB id: 6-NUR RNA dependent RNA polymerase and PDB id: 2AJF Angiotensin-converting enzyme II (ACE2) receptor using Autodock Vina. Key findings: The active phytocomponents present in "Karisalai chooranam" was found to inhibit the target 3CL proenzyme and hereby halt the formation of 16 non-structural proteins (nsp1-nsp16) that are highly essential for viral replication and there by prevents viral survival in the host environment. The phytocomponents also inhibited the target RNA dependent RNA polymerase (PDB)-6NUR RdRp which possess versatile action in mediating nonstructural protein (nsp 12) essential for viral replication. A significant binding against the target Angiotensin-converting enzyme II (ACE2) receptors - PDB- 2AJF was found which was recognized as a binding site for novel coronavirus to cause its pathogenesis. Among the five active components present in the herb, the binding ability of Disogenin and beta-sitosterol with COVID19 protease suggests a possible mechanism of protease inhibition and thus preventing viral replication. Significance: The results strongly suggest that phytocomponents of "Karisalai chooranam" may act as a potential therapeutic agent for the management of COVID-19 and related symptoms. Further, the efficacy of the active compounds should be tested in vitro before being recommended as a drug.
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SARS-CoV-2 genome encodes two large polyproteins (pp), pp1a and pp1ab which are cleaved and transformed into a mature form by a protease, non-structural protein 3 (NSP3). NSP3 is encoded by open reading frame (ORF) 1a/b. Curcuma longa (C. longa) or turmeric has been documented to have antiviral effects. The aim of this study was to assess the viral activities of C. longa against SARS-CoV-2 focusing on its potency to inhibit viral replication by targeting NSP3. PubChem databases were used to obtain the metabolic profile of C. longa. The compound's interaction with nucleocapsid was analyzed using molecular docking with Molegro Virtual Docker. Bioinformatics analysis based on rerank score presents all compounds of C. longa have higher binding affinity than the native ligand with cyclocurcumin as the lowest score (-128.38 kcal/mol). This anti-viral activity was hypothesized from the similarity of hydrogen bonds with amino acid residues Ser 128 and Asn 40 as key residues present in Ribavirin. This study reveals that C. longa is the potential to be developed as an antiviral agent through replication inhibition in SARS-CoV-2 targeting its replication mediated by NSP3.
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This special issue comprises 8 articles that explore various aspects of the COVID-19 pandemic from mathematical, statistical, and biological perspectives. The two articles in the mathematics category discuss optimal control strategies to limit the spread of COVID-19 in Italy and Jakarta, Indonesia, using quarantine, testing, and medical treatment. The statistics category features 4 articles that investigate the impact of temperature on the spread of COVID-19 in Gulf countries, the development of novel hybrid models for predicting COVID-19 in Kuwait, forecasting using basic reproduction number dynamics to analyze the pandemic's data, and a comparison of the multi-state models to assess the effect of antiviral treatment on SARS-CoV-2 infectious disease progression. The final 2 articles in the biology category focus on the bioinformatic analysis of antiviral medicinal compounds against SARS-CoV-2 proteases and the filtration efficiency of face masks and veils as protective measures during the COVID-19 pandemic.
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Essential role in replication and transcription of coronavirus makes the main protease of SARS-CoV-2 a great traget for drug design. The aim of this study was to predict structural interactions of compounds isolated from the Bosnian-Herzegovinian endemic plant Knautia sarajevensis (G. Beck) Szabo against the 3CLpro of SARS-CoV-2 virus. The three-dimensional crystal structure of SARS-CoV-2 main protease was retrieved from the RCSB Protein Data Bank and the three-dimensional structures of isolated compounds were obtained from the PubChem database. Active site was predicted using PrankWeb, while the preparation of protease and compounds was performed using AutoDock Tools and OpenBabel. Molecular docking was carried out using AutoDock Vina. Structural interactions are visualised and analyzed using PyMOL, LigPlus and UCSF Chimera. Apigenin, kaempferol, myricetin and quercetin showed the highest binding affinity for SARS-CoV-2 main protease and formed significant hydrogen bonds with the given protein. Results obtained in this study are in accordance with previous studies and showed that these compounds could potentially have antiviral effects against SARS-CoV-2. These findings indicate that K. sarajevensis could be potentially utilized as an adjuvant in the treatment of coronavirus disease 2019, but further pharmacological studies are required in order to prove the potential medicinal use of the plant.
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The main protease (Mpro or 3CLpro) plays important roles in viral replication and is one of attractive targets for drug development for SARS-CoV-2. In this study, we investigated the potential inhibitory effect of lycorine molecule as a ligand on SARS-CoV-2 using computational approaches. For this purpose, we conducted molecular docking and molecular dynamics simulations MM-PB(GB)SA analyses. The findings showed that the lycorine ligand was successfully docked with catalytic dyad (Cys145 and His41) of SARS-CoV-2 Mpro with binding affinity changing between -6.71 and -7.03 kcal mol-1. MMPB(GB)SA calculations resulted according to GB (Generalized Born) approach in a Gibbs free energy changing between -24.925-+01152 kcal/mol between lycorine and SARS-CoV-2 which is promising. PB (Poisson Boltzmann) approach gave less favorable energy (-2.610..0.2611 kcal mol-1). Thus, Entropy calculations from the normal mode analysis (S) were performed and it supported GB approach and conducted -23.100..6.4635 kcal mol-1. These results showed lycorine has a druggable potential but the drug effect of lycorine on COVID-19 is limited and experimental studies should be done with pharmacokinetic modifications that increase the drug effect of lycorine.
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Covid-19, a disease characterized by Severe Acute Respiratory Syndrome, is caused by Coronavirus-2 (SARS-CoV-2). This virus causes tissue damage and a decrease in the respiratory system. Agarwood (Aquilaria spp) is a plant that has various pharmacological activities, including relieving respiratory diseases. One of the several secondary metabolites reported in Aquilaria spp. is oleanane triterpenoids, suspected of having antiviral activity. This research was aimed to determine the potential of oleanane triterpenoids from Agarwood as a covid-19 antiviral by in silico study. The research methods were molecular docking, prediction of Lipinski rules of five, and prediction of ADME. As a receptor, main protease (Mpro) Covid-19 was used. The four oleanane triterpenoid compounds in Agarwood demonstrated a higher affinity for the main protease covid-19 (G 11-oxo-beta-amyrin = -9.8 kcal/mol, G hederagenin-an = -9.6 kcal/mol, G 3beta-acetoxyfriedelane = -9.4 kcal/mol, G ursolic acid = -9.5 kcal/mol) than Lopinavir (G = -6.2 kcal/mol) and Remdesivir (G = -7.2 kcal/mol). The major amino acids involved in ligand and receptor interactions are methionine 49 and 165, proline 168, glutamine 189, arginine 188, and threonine 25. According to the prediction of Lipinski's rule of five and ADME, hederageninan is potential for development as oral medicine.
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A novel coronavirus strain has been testing the capabilities of our modern world and suffocating health care systems, while bringing together scientist's researches and governmental powers, to fight off its robust viral disease. A new zoonotic pathogenic member of the human coronaviruses, that was first documented in Wuhan, China, has crossed the species barrier to infect humans and caused an outbreak of viral pneumonia. In this brief review, we'll discuss the virology of SARS-CoV-2, the virus that causes COVID-19, covering the general structure of the virus, its genetics and its process of replication. SARS-CoV-2 gets into the cell through the recognition of the angiotensin-converting enzyme 2 (ACE2) receptors by the spike glycoprotein, with the aid of the priming protein transmembrane serine protease 2 (TMPRSS2), which is important for its activation, and replicates as a result of a complex process that involves RNA synthesis, proofreading and capping.
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Objective: The aim of this study was to explore the polarization of peripheral blood macrophages and peripheral blood mononuclear lymphocyte (PBMC) thioredoxin-interacting protein (TXNIP)/nuc1eotide-binding oligo-merization domain-like receptor protein 3 (NLRP3) mRNA changes in patients with hepatitis B virus acute-on-chronic liver failure (HBV- ACLF). Methods 57 patients with HBV-ACLF and 43 patients with chronic hepatitis B (CHB) were enrolled in our hospital between June 2019 and June 2020, and the percentages of peripheral blood M1 and M2 macrophages were detected by flow cytometry. The PBMC TXNIP, NLRP3 and cysteine protease-l (caspase- 1) mRNA were assayed by real-time fluorescence quantification RT-PCR. Serum interleukin-6 (1L) -6, IL-10 and tumor necrosis factor-a (TNF-a) were detected by ELISA. Results: The percentage of M1 macrophages and M1/M2 cell ratio in patients with HBV-ACLF were (3.5..0.4) % and (1.2..0.2), significantly higher than [(2.1..0.2) % and (0.6..0.1), P < 0.05], while the percentage of M2 macrophages was (2.5..0.3) %, significantly lower than [(4.1..0.4) %, P < 0.05] in patients with CHB;serum IL-6 and TNF-a in patients with HBV- ACLF were (37.9..4.2) ng/L and (2.3..0.2) pg/mL, significantly higher than [(28.8..3.6) ng/L and (1.2..0.1) pg/mL, respectivley, P < 0.05], while serum IL-10 level was (1.410.2) pg/mL, significantly lower than [(2.9..0.3) pg/mL, P < 0.05] in patients with CHB;the PBMCs NLRP3, TXNIP and caspase-1 mRNA in patients with HBV-ACLF were (0.5..0.1), (0.7..0.1) and (1.2..0.1), all significantly lower than [(08..02), (1.0..01) and (1.6..0.2), respectively, P< 0.05] in patients with CHB;the percentage of PBMC M1 macrophages in 15 dead patients was (4.1..0.4) %, significantly higher than [(3.3..0.3) %, P < 0.05], while the percentage of M2 macrophages, PBMCS NLRP3 and TXNIP mRNA were (1.9..0.2) %, (0.2..0.1) and (0.4..0.1), significantly lower than [(2.7..0.3) %, (0.6..0.1) and (0.8..0.1), respectively, 3P < 0.05] in 42 survivals. Conclusion The peripheral blood macrophages are polarized in the pro-inflammatory direction and the down-regulation of TXNIP and NLRP3 mRNA might be related to immunosuppression in patients With HBV-ACLF.
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Introduction: COVID-19 is an acute respiratory infectious disease caused by the SARS-CoV-2 virus. There is an urgent need to discover antiviral drugs for better performance against new strains of coronaviruses (CoVs) due to the rapid spread of the disease despite scientific advances in vaccine development. This study aimed to evaluate the efficacy of quercetin and its analogues on the COVID-19 Mpro enzyme. Material & Methods: In this descriptive-analytical study, the three-dimensional structures of quercetin analogues (20 compounds), standard drugs (ritonavir and lopinavir), and the COVID-19 Mpro enzyme were obtained from PubChem and PDB databases for bioinformatics study, respectively. Molecular docking studies of the compounds on theMpro were performed using MOE-2014 software. Afterward, the physicochemical properties and biological activity of the compounds were predicted using Swiss ADME, PASS, and Swiss Target Prediction software. Findings: The findings of the present study showed that the most important bonds involved in drug-receptor binding are hydrogen, hydrophobic, and - interaction bonds. The best docking results were obtained for Baicalein, Genistein, Naringenin, and Quercetin compounds with strong binding energy (-12.83 to -13.54 kcal/mol), compared to ritonavir and lopinavir. These compounds have a greater tendency to bind to the catalytic amino acids His41 and Cys145 and other key amino acids of the active site of the COVID-19 Mpro enzyme. Discussion & Conclusion: Based on the results of bioinformatics studies, quercetin analogues had more effective inhibition than standard chemical drugs due to their suitable placement in the active site of the main protease enzyme of COVID-19 and can be good candidates for in vitro and in vivo studies.
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Herbal plants are often used as alternative medicine because they contain active compounds for the treatment of diseases and disorders with minimal side effects, and are easily obtained from the surrounding environment. Some of them have antiviral activity. This study aimed to analyze the potential of phytochemical compounds in the leaf of "pangi" (Pangium edule Reinw) as anti-SARS-CoV-2 using molecular docking study. The drug- and lead-likeness properties of the selected compounds were obtained from the Swiss ADME and admetSAR online server tools. Molecular dynamics (MD) simulation of the selected ligand was carried out to validate the stability of the interaction. The results suggested that pangi leaves contain three compounds with remarkable binding affinities with Mpro (main protease) and RBD (receptor binding domain) were (5.beta.)pregnane-3,20.beta.-diol, 14.alpha.,18.alpha.-[4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]-, diacetate (PD), ethyl cholate (EC), and bis(3,5,5-trimethylhexyl) phthalate. Because EC will be metabolized in the body into cholic acid (Cho), this compound was then docked and validated using MD simulation. The compound has the best free binding energy (G) with SARS-CoV-2 (-7.1 kcal/mol with Mpro and -6.0 kcal/mol with RBD). Moreover, the compound is bound strongly to the active cavity of Mpro on Thr24, Thr26, His41, and Cys145 residues. The MM-GBSA calculation showed that the interaction of Cho with Mpro was higher than with RBD. According to the RMSD (root mean square deviation), RMSF (root mean square fluctuation), the radius of gyration (Rg), and intermolecular hydrogen bond (H-bond) analysis obtained from 50 ns MD simulations, Cho formed stable interactions with Mpro and RBD. The finding of this study indicated that Cho showed good anti-SARS-CoV-2 activity. The potential of the compound to inhibit the virus can serve as a starting point in the process of developing COVID-19 therapeutic natural medicine.
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Background and Objective: COVID-19 is a new viral infectious disease caused by SARS-CoV-2 and there are no vaccines or drugs available to treat this deadly disease. Curcuma longa is a well-known medicinal plant with the antiviral property. So, the present study aims to evaluate the antiviral activity of phytocompounds from Curcuma longa against SARS-CoV-2. Materials and Methods: The phytocompounds from the Curcuma longa were docked with the main protease of SARS-CoV-2 (SARS-CoV-2 Mpro) by Autodock 4.2 to analyze the possibility of inhibiting the SARS-CoV-2 Mpro. Protein-ligand interaction profiler and ligplot+v.1.4.5 were used to analyze the interactions between the ligand and protein molecules. The toxicity and pharmacophore of the phytocompounds were determined by SWISSADME and PharmaGist web server.
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Objective: To investigate the difference in naturally occurring resistance-associated variants (RAVs) between the patients with HIV/HCV co-infection and those with HCV infection alone by detecting the drug resistance loci associated with HCV NS3/4A protease and NS5A inhibitors.
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Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) outbreak was first reported in Wuhan, a city in Hubei Province of China in December, 2019 and is known to be responsible for the novel coronavirus disease (COVID-19). COVID-19 was declared a pandemic in March, 2020 and since then, it has caused a number of deaths in over 200 countries around the world. Extensive researches have continued in the search of effective vaccines or drug compounds against SARS-CoV-2 and a total of 64 vaccines are currently in clinical trials with 12 currently approved for use by different regulatory bodies, depending on the country. Since the outbreak of SARS-CoV-2, many countries have utilised traditional herbal medicines alongside conventional drugs for the treatment of infected patients. In this review, traditional medicines used to prevent or treat SARS-CoV-2 infection are listed along with the plant parts as used by the traditional healers. Additionally, the possible mechanisms responsible for this preventive or therapeutic outcome are also identified and listed. Our literature search was conducted using Google Scholar, PubMed, Scopus and WHO website. Unpublished reports such as dissertations and theses are not included. Plant parts including roots, leaves, flowers, seeds and so on have been used in the treatment of COVID-19. These traditional medicinal herbs may exert their anti-COVID-19 activity by direct inhibition of the virus replication or entry. Some may act by blocking the ACE-2 receptor, SARS-CoV helicase, Type II Transmembrane Serine Protease (TMPRSS2) and which are required by SARS-CoV-2 in order to infect human cells. Others act by inhibiting the SARSCoV-2 life-cycle related proteins, namely chymotrypsin-like cysteine protease (3CL-pro) and Papain-like protease (PL-pro). Medicinal plants are promising alternative medicines for the treatment or prevention of SARS-CoV-2 infection. Further researches, are needed to decipher their active components and structures which may suggest clues for the development of drugs against this novel coronavirus.
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Diseases caused by the coronavirus have become an important concern in early 2020. The coronavirus is a new type of virus that is included in the SARS-CoV-2 group. One of the possible mechanisms of SARS-CoV-2 inhibition involves protease receptors inhibition. This research was aimed to in silico screening of Ziziphus spina-christi (L.) Desf., and Strychnos ligustrine active ingredients as the main protease inhibitors of SARS-CoV-2 by assessing the ligand-binding affinity in the binding pocket of SARS-CoV-2 main protease protein. The molecular docking method is generally used to predict the inhibitory site and bonds formation. In the current study, some generally used antiviral compounds from the PDB (Protein Data Bank) were also used to compare the affinity strength of the test compound against the protease receptor (code of 5R7Y). The inhibitory activity against the main protease receptor proven by the ChemPLP score is more negative than the receptor's native ligand and the comparison compounds. Jubanine B, a compound of Z. spina-christi has the most robust inhibition activity on the SARS-CoV-2 protease receptor. Results of this study can be concluded that this can be used to develop as a candidate for traditional medicine against SARS-CoV-2 but still it required some more in vitro and in vivo studies.
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On 2020, March 11, the WHO proclaimed the epidemic to be a global pandemic, since COVID-19 is circulating quickly across the world.In comparison, the COVID-19 gender-disaggregated findings in several European countries suggest a comparable more among the sexes, but more extreme results in the elderly men. The S protein is known to arise from the virus surface and is the most essential for host attachment and penetration. To penetrate the cells, SARS-Cov-2 attaches to the ACE-2 and the TMPRSS-2 cell serine protease to be priming by host cell.A recent studyfindsSARS-CoV-2 spike protein primer proteaseexpression. TMPRSS2 is most abundant protein in ciliated cells and type I epithelial alveolar cells and up-regulated in human and mouse with aging. Supplementation of vitamin D(1,25-D) has demonstrated beneficial benefits in viral diseases, including influenza and HIV. The amount of 1,25-D is substantially down in serious COVID-19 patients. Immune reaction in COVID-19 patients deficient in vitamin D is strong. All this factors in enhanced mortality in COVID-19 infected 1,25D3 deficient patients. Based on the versatile methodology in current COVID-19 pandemic, we hypothesized themolecular exploration of the potential therapeutic effectiveness in suppression of TMPRSS-2 expression via androgen/androgen receptor signalling.
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A contagious respiratory disease caused by COVID19 has spread out from China to worldwide, on 30 January 2020;World Health Organization (WHO) declared officially the COVID19 is pandemic disease. In this study, computational study was performed to evaluate the effectiveness of chemical compounds (M1 & M2) against lsysomal protease of SAR-CoV-2. The molecular docking results showed that the two molecules (M1& M2) have pretty good potential affinity to bind with preferred active site of A1 subunit of lysosomal protease of SAR-CoV-2, where the compounds (M1, M2) showed highest functional score (-12.5, -21.6 Kcal/mol) with appropriate orientation and full fitness (-1271, -1308) inside of the active site compared with Chloroquine and Hydroxychloroquine (-12.3, -10.5 Kcal/mol) respectively. The results of ADME toxicity profile of compounds (M1, M2) were computed and compared with Chloroquine and Hydroxy chroloquine. Table (1) showed the two molecules (M1, M2) meet the drug likeness parameters Both compounds have high Pharmacokinetics with ability to inhibit CYP1A2, CYP2C19 and CYP2C9 with high ability to absorption in gastrointestinal (GIA), effluated in central nerve system (CNS) and brain-blood barrier permeability (BBB). Based on the computational study results, the molecules (M1 & M2) have pretty potential inhibitor candidate for Lysosomal protease of SAR-CoV-2. Two benzo (b) thiophene containing triazole moity especially 3-(3-chloro-1-benzothien-2-yl)-4H-1,2,4-triazol-3-N-piperidine (M1) and 3-(chloro-1-benzothien-2-yl)4H-1,2,4-triazole-3-N-pyrole (M2) were synthesized and succefully characterized by FT-IR spectrum.
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Since its inception in 2019 from China, the novel Coronavirus has caused an unprecedented havoc in the economic and public health sector. Many countries were forced to close their borders and cross-border interactions in order to limit the spread of the disease. Furthermore, many economic and commercial activities were adversely affected as many businesses had to close. The only ones that the pandemic spared were the ones providing essential services. By March 2020, many public healthcare facilities had already been overrun. Other governments devised alternative means of managing significant cases of COVID-19, such as introducing home-based care to give room for more critical cases to be taken care of in intensive care units. It is imperative to identify the disease's risk factors to mitigate the unexpected devastation caused by the SARS-CoV-2. Global epidemiological results indicate that men, especially the elderly, are more susceptible to Coronavirus infection. The number of reported Coronavirus cases varies by gender, and this disparity continues to grow in favor of male participants until they reach the age of 60. Other studies have also established that men more than women are susceptible to coronavirus infection. Further, male patients diagnosed with coronavirus infection were shown to have an elevated mortality rate. SARS-CoV-2 is the Covid-19 pathogen that is transmitted via respiratory globules, through indirect or direct interaction. Evaluation of the genome has revealed that SARS-CoV-2 is 79% similar to SARS-CoV-2;they employ ACE2 receptors to attack cells, meanwhile it has been established that TMPRSS2 promotes ACE2, therefore causing more severe reactions in comparison to the other types of coronaviruses. Studies describe ACE2 as a gateway for viruses to enter cells. It is directly associated with the COVID-19 clinical symptoms. Research has shown that TMPRSS2 and ACE2 are expressed in the male reproductive system tract and testis and are controlled by testosterone. Thus, the male reproductive system has all the mechanism needed to bid SARs-CoV-2, and these possibilities raise the capability of ACE2 and TMPRSS2 as potential vectors of COVID-19. This review examines how the novel Coronavirus find its way into the human cells through known receptors such as ACE2, antibody Fcy R, etc. The examination is also done on the mechanisms of its spike proteins transition with the help of proteases such as cathepsins, Furin, and TMPRSS2. The study reviewed six articles selected based on PRISMA criteria.
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SARS-CoV-2, a new and fast circulating coronavirus strain, infected over 214 countries and territories worldwide and caused global health emergencies. The absence of appropriate medicines and vaccinations has further complicated the condition. SARS-CoV-2 main protease (Mpro) is crucial for its propagation, and it is considered a striking target. This study used several computational approaches to determine the probable antagonist of SARS-CoV-2 Mpro from bioactive phytochemicals of Syzygium aromaticum. A total of 20 compounds were screened through in silico approach. The molecular dynamics simulation studies were then carried out for further insights. We found crategolic acid, oleanolic acid, and kaempferol have considerable binding affinity and important molecular contacts with catalytic pocket residues, His41-Cys145. The pharmacological properties through ADMET analysis also showed that these compounds could be used as safe drug candidates. The molecular dynamics simulation study further confirmed these compound's stability with Mpro. However, further detailed in-vitro and in-vivo analyses are compulsory to evaluate the real potentiality of identified compounds.
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This article describes the economic impact of COVID-19 to the global aquaculture industry and possible mitigation procedures to improve the supply, breeding and genetics, farming techniques, feed formulation, production costs, marketing and prices. The results of studies regarding the beneficial effects of proteinases on the growth performance and nitrogen digestibility and excretion in fishes and shrimp are also presented.