ABSTRACT
Coronavirus (COVID-19) is now growing aggressively over the globe and is exceedingly tricky to control due to the lack of available treatments or vaccines. Multiple investigations are now underway with the aim of identifying suitable herbal remedies and phytochemicals to reduce the incidence of COVID-19. In conclusion, certain herbal medications and phytopharmaceuticals could be a potential treatment strategy for mitigating SARS-CoV-2 hazards. Extensive research has been performed in pursuit of fresh options, including the use of phytochemical substances, which, in agreement with previous research, are not only promising against SARS-CoV-2, but also as coadjuvants in other diseases like diabetes. In addition, plants have been used for eras to cure a variety of infections, and exploration with plant-based natural products has been emphasized by the low toxicity of their metabolites and minimal side effects. In this chapter, we draw attention to various plant species and phytochemicals, a few of them belonging to the structural classes like phenolic, alkaloids, and terpenes with significant antiviral efficacy against SARS-CoV-2 that could be investigated as prospective medicines for the treatment of COVID-19. © 2023 Elsevier Inc. All rights reserved.
ABSTRACT
Purpose: This study aims to conduct a systematic literature review to investigate the mental health problems during COVID-19 and the role of nutrition in minimizing mental and health-related issues during COVID-19. Design/methodology/approach: A literature search was done electronically on April-May 2022 in the databases Google Scholar, PubMed and Cochrane Library, reviewing all the articles published in English. There were no limitations for the study (such as study design, region or any time frame). The quality assessment was done. The beginning database search picked out a total of 654 articles, 47 in PubMed, 575 in Google Scholar, 22 in Cochrane Library and 10 records from other sources. A total of 565 (duplicates found 89) were found after removing the duplicated articles, after reading the title and s were further decreased to 88 full-text articles. These 88 studies went for full-text analysis, which excluded 56 studies and generated a final 32 articles for systemic analysis. The quality of the included study for the systematic review was assessed in two ways: one is evidence-based and another one on the JBI checklist. Findings: People in social isolation and home quarantine suffer from severe anxiety, stress, depression, loneliness, anger and panic attack. During COVID-19, the vital role of diet and nutrients in mental health has been acknowledged and helps mitigate COVID-19 infection. Many studies showed stress and anxiety due to increased unhealthy eating and lifestyle practices. Originality/value: This review will explain the interlink between diet and mental health because what we eat and think is interconnected with the gut-brain axis. The dietary elements and psychobiotic help in improving the immune system and psychological distress during the pandemic. This paper describes the role of different nutrients, psychobiotics and phytochemicals, to minimize mental and health issues during the COVID-19 pandemic. This paper also contains a balanced diet plan to withstand COVID-19.
ABSTRACT
Phytochemicals are chemical compounds produced by plants. Actually, it is produced by primary and secondary metabolism. Vegetables, fruits, whole grains, nuts, seeds, etc., are rich with phytochemicals and impart aroma, colors, and flavors. There are many phytochemicals like polyphenols, flavonoids, carotenoids, phytoestrogens, phytosterols, etc. They act as antioxidants against diseases related to lungs, urinal, stomach, and heart and can be used as nutraceuticals to control various metabolic disorders. Medicinal plants have been regarded as beneficial for many centuries. In India, Himalayas and Western Ghat regions are diverse in such plants. It has many beneficial effects on human health and boosts up immunity. Tens of thousands of phytochemicals have been identified, and many more are yet to be discovered. Synthetic medicine is known to cause many side effects on human health, and having such natural medicinal plants in diet is believed to be beneficial without side effects. They may increase immunity to fight against today's diseases like SARS, MERS, and Coronavirus (CoV) infections. The phytotherapy or the phytomedicines are effective immunity boosters and have the potential to eliminate bacterial as well as viral infections. Phytochemicals like phenolic compounds, vegetables, and fruits containing such compounds in the human diet may be effective against coronaviruses and people cure due to having it in their diet too. Still more research and identification of such compounds are required to get more information regarding its benefits. The phytotherapy-based research and developing phytotherapic medicines could cure many more chronic as well as acute diseases. This chapter deals with comprehensive information on phytochemicals and its importance. © 2023 Elsevier Inc. All rights reserved.
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The inhibition of capping enzymes such as guanine-N7-methyltransferase (GMT) is an attractive target for regulating viral replication, transcription, virulence, and pathogenesis. Thus, compounds that target the Severe Acute Respiratory Syndrome Corona Virus 2 GMT (S2GMT) will enhance drug development against COVID-19. In this study, an in-house library of 249 phytochemicals from African medicinal plants was screened using computational approaches including homology modeling, molecular docking, molecular dynamic simulations, binding free energy calculations based on molecular mechanics/Poisson-Boltzmann surface area (MMPBSA) and Absorption-Distribution-Metabolism-Excretion-Toxicity (ADMET) analysis for inhibitors of S2GMT. The top-ten ranked phytochemicals (TTRP) obtained from the docking analysis to S2GMT were further docked to SARS-COV N7-MTase. Among the TTRP, the top-four ranked phytocompounds (TFRP) viz: 3 alkaloids (Isocryptolepine, 10'-Hydroxyusambarensine and Isostrychnopentamine) and a flavonoid (Mulberrofuran F) interacted strongly with critical catalytic residues whose interference either reduce or completely abolish N7-MTase activity, indicating their potential as capping machinery disruptors. The interactions of TFRP with the catalytic residues of S2GMT were preserved in a 100 ns simulated dynamic environment, thereby, demonstrating high degree of structural stability. The MMPBSA binding free energy calculations corroborated the docking scores with biscryptolepine having the highest binding free energy to S2GMT. The TFRP showed favourable drug-likeness and ADMET properties over a wide range of molecular descriptors. Therefore, the TFRP can be further explored as potential S2GMT inhibitors in in vitro and in vivo experiments.Communicated by Ramaswamy H. Sarma.
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The proteins (37%), carbohydrates (24.4%) and lipids (30.1%) contents of S. platensis from Nomayos provide the body with its structural and energy needs for about 518.8 Kcal per 100g of spirulina. Polyphenols (56.4 mEq. QE / g ES.), flavanols (13.2 mEq. QE / g ES.) flavonoids (21.2 mEq. QE / g ES.), carotenoids (3, 8%) and phycocyanin (16.15%) is responsible of its antioxidant capacities (7.5 + 0.33 mg eq. Vit C/g ES) and for a significant decrease in malondialdehyde MDA (< 0.001) concentration. Zinc (25 mG/Kg), Iron (256 mG/Kg), Selenium (1.24 mG/Kg), Manganese (23mG/Kg) and Copper (28.95 mG/Kg) reinforce this antioxidant power because they are cofactors of enzymes (Superoxide dismutase, Peroxidase, Catalase) which ensure the fight against free radicals. The presence of phycocyanin is an asset for the anti-inflammatory action. The significant decrease in IL-8 (p < 0.001) and TNF alpha (p < 0.04) levels confirms this property. On the other hand, the nonsignificant increase in Il-6 (1.56 to 2.18 pg/m;p > 0.05) would be partly responsible for the rise in CD4 levels (p < 0.001) and the reduction in viral load in immune deficiency patients (p = 0.000) supplemented with spirulina. In conclusion, S. platensis from Nomayos by its antioxidant, anti-inflammatory and immuno-stimulatory properties would be a good supplement food for subjects at risk of developing severe forms of COVID-19.
ABSTRACT
As the fight against SARS-CoV-2 remains undefeated despite available vaccines, continuous efforts to curtail this deadly and highly spreading virus remain a world priority. In this research, we have investigated the antiviral properties of the phytochemicals from Annona muricata (Sour Sop) as potential inhibitors of SARS-CoV-2 main protease (Mpro) and Spike Receptor Protein. Pharmacokinetic analyses such as in-silicoADME, drug-likeness, PASS prediction, oral-bioavailability and bioactivity were carried out to screen the phytochemicals, 9 out of the 131 ligands satisfied the screening. A molecular docking approach was used to obtain the binding energies of the 9 ligands, and the result showed that Roseoside (-7.50 » kcal/mol) and Coreximine (-7.0 » kcal/mol) displayed the best docking score and have predicted to have stable interactions with SARS-CoV-2 main protease and Spike Glycoprotein. Data from this study could be further explored in developing multi-target drugs against SARS-CoV-2. © 2023 Walter de Gruyter GmbH, Berlin/Boston 2023.
ABSTRACT
The current study attempted to evaluate the potential of fifty-three (53) natural compounds as Nipah virus attachment glycoprotein (NiV G) inhibitors through in silico molecular docking study. Pharmacophore alignment of the four (4) selected compounds (Naringin, Mulberrofuran B, Rutin and Quercetin 3-galactoside) through Principal Component Analysis (PCA) revealed that common pharmacophores, namely four H bond acceptors, one H bond donor and two aromatic groups were responsible for the residual interaction with the target protein. Out of these four compounds, Naringin was found to have the highest inhibitory potential ( - 9.19 kcal mol-1) against the target protein NiV G, when compared to the control drug, Ribavirin ( - 6.95 kcal mol-1). The molecular dynamic simulation revealed that Naringin could make a stable complex with the target protein in the near-native physiological condition. Finally, MM-PBSA (Molecular Mechanics-Poisson-Boltzmann Solvent-Accessible Surface Area) analysis in agreement with our molecular docking result, showed that Naringin ( - 218.664 kJ mol-1) could strongly bind with the target protein NiV G than the control drug Ribavirin ( - 83.812 kJ mol-1). Supplementary Information: The online version contains supplementary material available at 10.1007/s13205-023-03595-y.
ABSTRACT
The present severe acute respiratory syndrome-2 (SARS-CoV-2) mediated Coronavirus pandemic (COVID-19) and post-COVID-19 complications affect human life drastically. Patients who have been cured of COVID-19 infection are now experiencing post-COVID-19 associated comorbidities, which have increased mortality rates. The SARS-CoV-2 infection distresses the lungs, kidneys, gastrointestinal tract, and various endocrine glands, including the thyroid. The emergence of variants which includes Omicron (B.1.1.529) and its lineages threaten the world severely. Among different therapeutic approaches, phytochemical-based therapeutics are not only cost-effective but also have lesser side effects. Recently a plethora of studies have shown the therapeutic efficacy of various phytochemicals for the treatment of COVID-19. Besides this, various phytochemicals have been found efficacious in treating several inflammatory diseases, including thyroid-related anomalies. The method of the phytochemical formulation is quick and facile and the raw materials for such herbal preparations are approved worldwide for human use against certain disease conditions. Owing to the advantages of phytochemicals, this review primarily discusses the COVID-19-related thyroid dysfunction and the role of key phytochemicals to deal with thyroid anomaly and post-COVID-19 complications. Further, this review shed light on the mechanism via which COVID-19 and its related complication affect organ function of the body, along with the mechanistic insight into the way by which phytochemicals could help to cure post-COVID-19 complications in thyroid patients. Considering the advantages offered by phytochemicals as a safer and cost-effective medication they can be potentially used to combat COVID-19-associated comorbidities.
ABSTRACT
Various types of viral diseases are emerging as the largest menace human beings have faced in the last few decades. Since the arrival of human immunodeficiency virus, the world has seen the emergence of deadly viruses like bird flu, Ebola, Nypah, Hanta, SARS, MERS, and currently the SARS-CoV-2. Other viral diseases like herpes, human papilloma virus, and hepatitis have become so common that despite their widespread infection rates, causes of liver and cervical cancer and consequent mortalities, they have not caught the attention of the general people in a way SARS-CoV-2 has done. Unlike small pox, polio, several types of hepatitis, and, to a certain extent, HPV, most other viral diseases have proved difficult to cure with vaccines or drugs. As with many other diseases, plants can form a possible source of therapeutics for HPV. There are around 250,000 species of flowering plants in the world;each species contain a range of phytochemicals with diverse pharmacological activities. For instance, over four dozen plants have been identified with antiviral activity against herpes virus, while a number of other plants and phytochemicals have shown promise against various viruses. Promising antiviral phytochemicals include coumarins, terpenoids, flavonoids, polyphenols, and alkaloids. This chapter will attempt to summarize the present state of knowledge regarding plants, formulations, and phytochemicals (against HPV) and discuss the potential of drug discovery from the promising phytochemicals. © The Author(s), under exclusive license to Springer Nature Switzerland AG 2022. All rights reserved.
ABSTRACT
Viral diseases are the most notorious infective agent(s) causing morbidity and mortality in every nook and corner for ages; viruses are active in host cells, and specific anti-virus medicines' developments remain uncanny. In this century of the biological era, human viruses act predominantly as versatile spreaders. The infection of the present COVID-19 virus is up in the air; blithely, the integument of medicinal chemistry approaches, particularly bioactive derived phytocompounds could be helpful to control those human viruses, recognized in the last 100 years. Indeed, natural products are being used for various therapeutic purposes. The major bioactive phytocompounds are chemically containing coumarin, thiosulfonate, steroid, polysaccharide, tannin, lignin, proanthocyanidin, terpene, quinone, saponin, flavonoid, alkaloid, and polyphenol, that are documented for inhibitory action against several viral infections. Mostly, about 20-30% of plants from tropical or temperate regions are known to have some antiviral activity. This comprehensive analysis of bioactive-derived phytocompounds would represent a significant impact and might be helpful for antiviral research and the current state of viral treatments.
ABSTRACT
One of the biggest healthcare threats of this century is COVID – 19, undoubtedly. It has caused millions of deaths and raised alerts in the healthcare domain. This study focuses on the importance of 10 native Indian plant species and the phytochemicals obtained from them as a potential inhibitor to the Main protease enzyme of SARS CoV-2. About 26 phytochemicals were shortlisted for the same from the selected plants. Molecular docking was used to analyze the binding affinity of the phytochemicals in the active pocket of the Main protease enzyme to assess their effectiveness. The docking scores resulted in the selection of four compounds being more favorable than the native inhibitor N3, namely Quercetin, Withaferin A, Sominone, and Nimbin, with their binding energies being-8.42,-9.21,-9.95,-8.88 kcal/mol respectively. Furthermore, these four were further analyzed for their bioavailability scores. The studies showed that Sominone, Withaferin A are more potent inhibitors to Mpro of the SARS CoV-2 in all four. Thus further in Vitro studies can be done accordingly for the same. © 2022 by the authors.
ABSTRACT
This journal issue includes 31 articles that discuss salt stress in plants and amelioration strategies;algal biorefinery;in-silico docking studies of selected phytochemicals against papain like protease of SARS-Cov-2;development of an effective strategy using green synthesized nanoparticles;effect of methyl jasmonate in enhanced growth, antioxidants and reduced Pb uptake in contrasting cluster bean cultivars;biosynthesis of silver nanoparticles using mushroom extract and its toxicity assessement in zebrafish embryos;phytogenic synthesis of metallic nanoparticles;abiotic stress responses and strategies of microbes mediated mitigation for sustainable agriculture.
ABSTRACT
Dendrobium sulcatum Lindl or "Ueang Jampa-Nan” (Orchidaceae family) is widely dis-tributed in Thailand and Laos. It is classified in the genus Dendrobium, which is used in both traditional Chinese medicine and Ayurvedic medicine for health enhancement and anti-aging. The purpose of this study was to investigate the phytochemical constituents and bioefficacy of stems, leaves and flowers from D. sulcatum for cosmetic and cosmeceutical applications. Phenolic and flavonoid contents were tested for the phytochemical evaluation. The antioxidant (DPPH, FRAP and ABTS assays), anti-lipid peroxidation, antiglycation, anti-inflammatory and anti-tyrosinase properties were assessed for their bioefficacy. The results showed that the extracts of stem and leaf had higher total phenolic content than that of the flower, and the leaf extract had the highest flavonoid content. The antioxidant, anti-lipid peroxidation and anti-inflammatory activities of the extracts were greater in those from the stem and leaf compared with that of the flower. The leaf extract exhibited the greatest antiglycation property. The results of anti-tyrosinase analysis of the extracts showed that the leaf and flower exhibited potent activities with a percentage inhibition greater than 70% (at a concentration of 50 µg/mL). In conclusion, these findings suggest that the ethanolic extracts from different parts of D. sulcatum are promising sources of natural active ingredients for further cosmetic and cosmeceutical products.
ABSTRACT
The receptor binding domain (RBD) of Spike-protein (S-protein) is responsible for virus entry via interaction with host protein ACE2 (angiotensin-converting enzyme 2), present on the cell surface of humans. Therefore, S-protein is an important target to block the entry of the SARS-CoV-2 into the cell for further growth. In the present study, phytochemical repurposing of natural molecules: narirutin, naringin, neohesperidin and hesperidin were performed against the RBD S-protein/ACE2 interface as well as the RBD of the S-protein using molecular docking. These natural molecules were found to have structural similarity to each other and had binding potential against the viral infections. It is first time reported here that the naringin and narirutin are having binding potential against both RBD S-protein/ACE2 interface and active site of RBD of S-protein using binding mode analysis. Hence, this study will open avenues for multitargeting similar natural molecules binding against the SARS-CoV-2 proteins as all reports are made in this single study.
ABSTRACT
People apply a wide variety of over-the-counter treatments as food supplements against respiratory tract infections. In this study, we investigated the antiviral efficacy of piperine, capsaicin, and glycyrrhetinic acid (GA) against coronaviruses (SARS-CoV-2) and Influenza viruses (H1N1), which are associated with acute respiratory infections. TCID50 concentrations of SARS-CoV-2 and H1N1 isolates were determined. Then, the effectiveness of phytochemicals against these viral isolates at non-toxic concentrations was investigated. For this purpose, the MTT method and RTPCR techniques were used. Non-toxic concentrations of Capsaicin, Piperine, and GA on Vero cells were determined as 0.625 μg/ml, and Ceramide at 1.25 μg/ml and lower concentrations. It was determined that Capsaicin and Piperine showed very significant antiviral activity against SARS CoV-2 when compared to standard drugs at concentrations of 0.312 μg/ml. The effectiveness of GA was determined to be lower (0.625 μg/ml) than these two phytochemicals. Capsaicin, piperine, and GA exhibited antiviral activity on SARS-CoV-2 and H1N1 viral replication, especially the activity of the combination of capsaicin plus piperine against SARS CoV-2 was stronger than the activity against N1N1 than against H1N1. In addition, it was determined that the triple combination of these components exhibited stronger antiviral activity than single and double combinations, resulting in a significant decrease in the number of viral copies. We think that this new formulation containing three different phytochemical compounds is effective against SARSCoV- 2 and influenza viruses, which are the most important causes of morbidity and mortality from respiratory tract viruses, and can be effective, especially for prophylactic purposes. © 2022 Toate drepturile asupra acestei ediţii sunt rezervate editorilor.
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Since the end of February 2020, the world has come to a standstill due to the virus SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2). Since then, the global scientific community has explored various remedies and treatments against this virus, including natural products that have always been a choice because of their many benefits. Various known phytochemicals are well documented for their antiviral properties. Research is being carried out to discover new natural plant products or existing ones as a treatment measure for this disease. The three important targets in this regard are-papain like protease (PLpro), spike protein, and 3 chymotrypsin like proteases (3CLpro). Various docking studies are also being elucidated to identify the phytochemicals that modulate crucial proteins of the virus. The paper is simultaneously a comprehensive review that covers recent advances in the domain of the effect of various botanically derived natural products as an alternative treatment approach against Coronavirus Disease 2019 (COVID-19). Furthermore, the docking analyses revealed that rutin (inhibitor of the major protease of SARS-CoV-2), gallocatechin (e.g., interacting with 03 hydrogen bonds with a spike-like protein), lycorine (showing the best binding affinity with amino acids GLN498, THR500 and GLY446 of the spike-like protein), and quercetrin (inhabiting at its residues ASP216, PHE219, and ILE259) are promising inhibitors of SARSCoV2.Communicated by Ramaswamy H. Sarma.
ABSTRACT
Chronic lymphocytic leukemia (CLL) is an incurable neoplasm of B-lymphocytes, which accounts for about one-third of all leukemias. Ocimum sanctum, an herbaceous perennial, is considered as one of the important sources of drugs for the treatment of various diseases, including cancers and autoimmune diseases. The present study was designed to screen various phytochemicals of O. sanctum for discovering their potential to inhibit Bruton's tyrosine kinase (BTK), a well-known drug target of CLL. Various phytochemicals of O. sanctum were screened for their potential to inhibit BTK using several in silico protocols. First, the molecular docking approach was used to calculate the docking scores of the selected phytochemicals. Then, the selected top-ranked phytochemicals were screened for their physicochemical characteristics using ADME analysis. Finally, the stability of the selected compounds in their corresponding docking complexes with BTK was analysed using molecular dynamics simulations. Primarily, our observations revealed that, out of the 46 phytochemicals of O. sanctum, six compounds possessed significantly better docking scores (ranging from -9.2 kcal/mol to -10 kcal/mol). Their docking scores were comparable to those of the control inhibitors, acalabrutinib (-10.3 kcal/mol), and ibrutinib (-11.3 kcal/mol). However, after ADME analysis of these top-ranked six compounds, only three compounds (Molludistin, Rosmarinic acid, and Vitexin) possessed drug likeliness characteristics. During the MD analysis, the three compounds Molludistin, Rosmarinic acid, and Vitexin were found to remain stable in the binding pocket in their corresponding docking complexes with BTK. Therefore, among the 46 phytochemicals of O. sanctum tested in this study, the three compounds, Molludistin, Rosmarinic acid, and Vitexin are the best inhibitors of BTK. However, these findings need to be confirmed by biological experiments in the laboratory.
Subject(s)
Leukemia, Lymphocytic, Chronic, B-Cell , Humans , Leukemia, Lymphocytic, Chronic, B-Cell/drug therapy , Leukemia, Lymphocytic, Chronic, B-Cell/metabolism , Agammaglobulinaemia Tyrosine Kinase/metabolism , Molecular Docking Simulation , Ocimum sanctum/metabolism , Protein Kinase Inhibitors/chemistryABSTRACT
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), possesses an important bifunctional nonstructural protein (nsp14) with a C-terminal N7-methyltransferase (N7-MTase) domain and an N-terminal domain with exoribonuclease (ExoN) activity that is required for maintaining high-fidelity viral replication. Viruses use the error-prone replication mechanism, which results in high mutation rates, to adapt quickly to stressful situations. The efficiency with which nsp14 removes mismatched nucleotides due to the presence of ExoN activity protects viruses from mutagenesis. We investigated the pharmacological role of the phytochemicals (Baicalein, Bavachinin, Emodin, Kazinol F, Lycorine, Sinigrin, Procyanidin A2, Tanshinone IIA, Tanshinone IIB, Tomentin A, and Tomentin E) against the highly conserved nsp14 protein using docking-based computational analyses in search of new potential natural drug targets. The selected eleven phytochemicals failed to bind the active site of N7-Mtase in the global docking study, while the local docking study identified the top five phytochemicals with high binding energy scores ranging from - 9.0 to - 6.4 kcal/mol. Procyanidin A2 and Tomentin A showed the highest docking score of - 9.0 and - 8.1 kcal/mol, respectively. Local docking of isoform variants was also conducted, yielding the top five phytochemicals, with Procyanidin A1 having the highest binding energy value of - 9.1 kcal/mol. The phytochemicals were later tested for pharmacokinetics and pharmacodynamics analysis for Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) which resulted in choosing Tomentin A as a potential candidate. The molecular dynamics simulations studies of nsp14 revealed significant conformational changes upon complex formation with the identified compound, implying that these phytochemicals could be used as safe nutraceuticals which will impart long-term immunological competence in the human population against CoVs. Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-023-00143-7.
ABSTRACT
SARS-CoV-2 infection causes asymptomatic to severe human respiratory diseases. Vaccinations are effective only to a certain extent, and the disease recurs with milder symptoms even after booster doses. Hence, we hypothesize that antiviral therapy in conjunction with vaccination is the need of the hour for containing the disease. SARS-CoV-2 enters the host cell through interaction between viral spike (S) protein and human Angiotensin II converting enzyme2 (ACE2). So, any S-protein neutralizing molecule could be a potential antiviral moiety. The interaction-interface architecture indicates that cationic peptides effectively bind to anionic interface residues of S protein-receptor binding domain (S-RBD). Subsequently, we adopted molecular docking and simulation approaches to examine the binding affinity of cationic human α and ß defensins, HNP1 and HBD2 with S-RBD. We observed strong hydrogen bonds, electrostatic, salt bridge, and hydrophobic interactions between these defensins and S-RBD with binding energy (BE) of -10.7 kcal/mol. Interestingly, defensins from Zea mays (ZmD32), Solanum lycopersicum (TPP3), and Sorghum bicolor (DEF1_SORBI) exhibited approximately similar BE of -11.1 kcal/mol, -11.9 kcal/mol, and -12.6 kcal/mol respectively, comparable to ACE2 (BE= -11.9 kcal/mol). Molecular dynamics simulation of S-RBD complexes formed with HBD2, ZmD32 and TPP3, showed stable associations for 100 ns. Results of in-silico studies demonstrated higher binding affinity of more positively-charged peptides with S-RBD, suggesting the potential of plant defensins to block ACE2 binding of S-RBD. These results warrant experimental validation. However these findings indicate the usefulness of plant defensin homologues as neutralizing antiviral agents for use as ideal prophylactic and therapeutic drugs for COVID-19.Communicated by Ramaswamy H. Sarma.
ABSTRACT
Studies are still being conducted to find a sustainable and long-lasting solution to the lethal consequences of the feared virus characterized as coronavirus disease (Covid-19) and its accompanying pathogenic replication, which pose a serious threat to human survival in the wake of its broad distribution. Since its emergence, researchers have investigated synthetic approaches in search of a dependable vaccine or treatment and curtail the spread of the virus and also enhance the health of a patient who has been affected. Unfortunately, the infection is yet to be entirely eradicated in many parts of the world. Despite the introduction of synthetic pharmaceuticals like remdesivir and derivatives of chloroquine, plant extracts may be an alternative reliable strategy that could successfully combat the operation of the virus. Herein, we investigated the prospects of fagara zanthoxyloides lam. (rutaceae) (syn. zanthoxylum zanthoxyloides), a well-known medicinal tree whose extracts have demonstrated success in treating many microbiological and viral-related infections. The distinctive plant extracts contain several bioactive phytochemicals with promising biological activity with minimal or no side effects and are being researched for a variety of applications, particularly in the pharmaceutical and medicinal industries. Consequently, in this review, we examined the crude extracts from the Fagara species and suggested that careful consideration should be given to its independent use or combination with other bioactive molecules, such as biopolymers and nano-metallic composites, to combat the terrifying Covid-19 virus and its associates. © 2023 Walter de Gruyter GmbH, Berlin/Boston 2023.