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1.
2022 OPJU International Technology Conference on Emerging Technologies for Sustainable Development, OTCON 2022 ; 2023.
Article in English | Scopus | ID: covidwho-20231786

ABSTRACT

Nowadays health is very important. All need to take care of their health so that they can prevent diseases and improve their quality of life. The Sanskrit word Ayurveda comprises Science and Knowledge. In simple words, we can say that Ayurveda is the art of living. Medicines can cause hazards to our bodies as well but Ayurveda uses all the natural things for treatment so it is not harmful or dangerous for our bodies. The precise identification of medicinal plants is critical in Ayurvedic medicine. Human specialists use visual characteristics and fragrances to identify plants. Along with leaves flowers and spices are also a vital component in curing diseases. Flowers like lavender, marigold, hibiscus and many more, spices like clove, ginger, cumin, turmeric and so on play crucial role along with their leaves. Covid -19 had very terrible impact on lives of many people. Along with medicines;Ayurveda also played a very important role in curing people. Ayurvedic kadas and many more vanaspatis were used to get rid of this virus, many of the people got rid of this virus at home using home remedies. So, our main aim is to predict the ayurvedic plants that can cure various diseases using machine learning models. © 2023 IEEE.

2.
Topics in Antiviral Medicine ; 31(2):137, 2023.
Article in English | EMBASE | ID: covidwho-2320687

ABSTRACT

Background: A significant portion of individuals experience persistent symptoms months after SARS-CoV-2 infection, broadly referred to as Long COVID (LC). Although the frequencies of subsets of SARS-CoV-2-specific T cells have been shown to differ in individuals with LC relative to those with complete recovery, a deep dive into phenotypic and functional features of total and SARSCoV- 2-specific T cells from individuals with LC has yet to be performed. Method(s): Here, we used CyTOF to characterize the phenotypes and effector functions of T cells from LIINC cohort. The median age was 46, the cohort was 55.8% female, and 9/43 had been hospitalized. Participants were reported a median of 7 LC symptoms at 8 months. SARS-CoV-2-specific total antibody levels were also measured in concurrent sera. Manual gating was used to define T cell subsets, SPICE analyses for polyfunctionality, T cell clustering for phenotypic features, and linear regression for correlation. Permutation tests, Student's t tests, and Welch's t test were used for statistical analysis. Result(s): SARS-CoV-2 total antibody responses were elevated in the LC group (p=0.043), and correlated with frequencies of SARS-CoV-2-specific T cells in those without LC (r=0.776, p< 0.001) but not those with LC. While the frequencies of total SARS-CoV-2-specific CD4+ and CD8+ T cells were similar between individuals with and without LC, those from individuals without LC tended to be more polyfunctional (co-expressing IFNgamma, TNFalpha, IL2, and/or MIP1beta). CD4+ T cells from individuals with LC harbored higher frequencies of Tcm (p=0.003), Tfh (p=0.037), and Treg subsets (p=0.0412), and preferentially expressed a variety of tissue homing receptors including CXCR4 and CXCR5 (p=0.037). SARS-CoV-2-specific CD4+ T cells producing IL6, albeit rare, were observed exclusively among those with LC (p=0.016). In addition, participants with LC harbored significantly higher frequencies of SARS-CoV-2-specific CD8+ T cells co-expressing exhaustion markers PD1 and CTLA4 (p=0.018). Conclusion(s): Long COVID is characterized by global phenotypic differences in the CD4+ T cell compartment in ways suggesting preferential migration of these cells to inflamed mucosal tissues. Individuals with LC also harbor higher numbers of exhausted SARS-CoV-2-specific CD8+ T cells, potentially implicating viral persistence. Finally, our data additionally suggest that individuals with LC may uniquely exhibit an uncoordinated T cell and antibody response during COVID-19 convalescence.

3.
Coronaviruses ; 3(2):39-47, 2022.
Article in English | EMBASE | ID: covidwho-2275357

ABSTRACT

Purpose: As of, from 30th Jan to 31st May, 2020, more than 182,143 confirmed cases were reported in India along with 86,984 recovered cases and 5164 deceased cases of COVID-19. More than 53 countries are also affected with this pandemic virus. However, the lack of specific drugs to prevent/treat this pandemic disease is a major problem in this current scenario. In this re-gard, this systemic review was conducted to identify the therapeutic approaches and researches, which are ongoing in India against COVID-19. Method(s): We had screened Google Scholar database with the keywords nCoV, corona virus in In-dia, effect of SARS-CoV-2 in India, 2019-nCoV, treatment pattern in India for nCoV and therapy used to treat nCoV in India. In the final review, we had included a total of 49 articles. Result(s): As a result we had found that the Indian Council of Medical Research and NIH have giv-en a standard guideline of Hydroxychloroquine and other antiviral drugs for nCoV, and also there are various researches going on related to nCoV treatment like, chemicals from natural products, herbs and spices commonly used in India, combination therapy of lopinavir and ritonavir, ultra-vio-let radiation therapy, molecular dynamic (MD) simulations of molecules for vaccine preparation, Convalescent plasma transfusion (CPT) therapy and many more. Conclusion(s): New drugs and therapy are in the premature stage for this hazardous pandemic. We need more time to gain the detailed knowledge of the life cycle of the nCoV, which can speed up the drug/vaccine development process against nCoV.Copyright © 2022 Bentham Science Publishers.

4.
Psychiatrie (CZE) ; 26(2):62-67, 2022.
Article in Czech | EMBASE | ID: covidwho-2273817

ABSTRACT

Nigella sativa is an annual herb of the buttercup family, native to Western Asia and North Africa. Its seeds are used as a spice, especially in india and the Middle east, but also for medicinal purposes. Nigella sativa seeds contain a large number of bioactive substances, which have a number of pharmacological effects. It is a forgotten medicine and has been used in various systems of traditional medicine for thousands of years, but studies of modern medicine in recent years show that its therapeutic use can be much wider. it is likely that it could also find use in the treatment of mental disorders such as anxiety, depression and some neurodegenerative diseases. Its potential use in COVID-19 therapy is not without interest.Copyright © 2022 TIGIS Spol. s.r.o.. All rights reserved.

5.
Coronaviruses ; 2(2):135-137, 2021.
Article in English | EMBASE | ID: covidwho-2273691

ABSTRACT

SARS-CoV-2 can naturally grow and spread from bats or rodents. There are different ways to protect oneself from such viruses. Firstly, a thorough diagnosis by different methods of testing, isolating the infected, and phased interaction with people are advanced, societal-level mitigative efforts that could be implemented. Another method of protection is to eat healthy food. Spices contain flavonoids, acetaminophen, and pseudoephedrine;these ingredients are natural and non-steroidal anti-inflammatory agents and cause no harm. Meat that is mildly spiced, and eggs are also good to boost the immune system. Thirdly, herd immunity is a way to protect people from the virus. Around 50,000 infections in a 250-mile radius could help to develop herd immunity, but this is only a prediction. One should visit his physician if he has a high temperature or cough. SARS-CoV-2, which causes COVID-19, is a new viral strain containing genetic sequences from HIV and malaria in addition to the SARS virus. COVID-19 also targets the ACE2 receptor, which is present in the lungs, heart, and kidneys. Remdesivir seems to be lowering the viral growth in some clinical studies, and in some conditions, it is still understudied and ineffective to eradicate the virus. Recent reports predicted that around 15 COVID-19 mutants have arisen in the last 5 months. The new mutants could be more active or less active, or even drug-resistant. And lastly, new vaccines or drugs must be discovered or invented in BSL3 labs. COVID-19 can be overcome by following mitigation, prophylaxis, and treatment.Copyright © 2021 Bentham Science Publishers.

6.
International Journal of Pharmaceutical Sciences and Research ; 13(9):3768-3777, 2022.
Article in English | EMBASE | ID: covidwho-2267086

ABSTRACT

December 2019 has become one of the most surprising days in the whole world in light of the flare-up of a most infectious sickness brought about by novel Covid or Severe Acute Respiratory Syndrome Corona virus 2 (SARS-CoV-2). This study is conducted to assess the benefits of the use of home remedies to prevent the cause of Covid-19 and evaluate the assessment of dietary changes and physical activity in the prevention of Covid-19. A questionnaire-based online survey is conducted using Google forms consisting of multiple-choice questions about home remedies, lifestyle and dietary changes made by the people during this pandemic. These home remedies included using different types of herbal preparations, steam inhalation, physical exercise and OTC medications for prophylaxis. Questions likewise included about being infected by Coronavirus-19(during first wave or second) and their recovery period, additionally collected their viewpoint for changes made, for example how much they are useful in the prevention of the attack and whenever encountered any undesirable impacts. Total responses were 210, among which 121(57.6%) responses were from females and 89(42.4%) from males. 65 people tested Covid positive (42 during the first wave and 23 during the second wave). 118(56.2%) of people think these changes are very beneficial. (Rated 4 and 5 out of 5 points). From our survey, we concluded that different herbal preparations of their composition, which they thought are helpful, and steam inhalations have been used. Rating regarding the use and effectiveness was also found to be average. Further studies are needed to prove and provide clear evidence about adverse and side effects associated with the use of herbal products.Copyright © 2022 Society of Pharmaceutical Sciences and Research. All rights reserved.

7.
Natural Products Journal ; 13(3) (no pagination), 2023.
Article in English | EMBASE | ID: covidwho-2261130

ABSTRACT

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a novel coronavirus accountable for the coronavirus disease 2019 (COVID-19) that has led to many fatal cases worldwide. It causes a severe acute respiratory syndrome, a hyperinflammatory response, vascular damage, mi-croangiopathy, and widespread thrombosis. Vaccines, interferon therapies, and small-molecule drugs may be among the various alternatives for managing or preventing emerging SARS-CoV-2 infections. New interventions, on the other hand, are likely to take months to years to develop. Furthermore, existing antiviral agents commonly develop viral resistance along with certain side effects. Therefore, effective prevention and treatment medications without side effects against human coronavirus are urgently needed. Indian and Chinese traditional medicine have suggested some natural products for the prevention, treatment, and rehabilitation of the diseases, including COVID-19 and various herbs and mushrooms that have been reported to possess potential antiviral and anti-inflammatory activities. Therefore, in this pandemic, traditional medicines pose a ray of hope for human health. The Ministry of Ayush, India, has also recommended a number of therapies to increase immunity in addition to ayurvedic treatments. Thus, the probability of naturally occurring substances as successful treatments against COVID-19 may seem hopeful due to their diverse biological and therapeutic properties. This review focuses on the latest updates of Ayurvedic herbs and spices as promising approaches for treatment during this devastating pandemic situation.Copyright © 2023 Bentham Science Publishers.

8.
Coronaviruses ; 2(8) (no pagination), 2021.
Article in English | EMBASE | ID: covidwho-2256711

ABSTRACT

Background: The rapid spread of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) globally has created unprecedented health care and economic crisis. The ever-in-creasing death toll highlights an urgent need for the development of specific antiviral to combat Novel Coronavirus Disease 2019 (COVID-19). Objective(s): In the present study, we aimed to identify potential SARS-CoV-2 papain-like protease inhibitors from regularly used spices. Method(s): A structure-based virtual screening (VS) of our in-house databank of 1152 compounds was employed to identify small molecule inhibitors of SARS-CoV-2 papain-like protease (PLpro), which are important protease for virus replication. The databank was built of the compounds from ten spices and two medicinal plants. Result(s): The top three potential hits that resulted from VS were myricetin (1) available in Alium cepa and Mentha piperita;alpha-hydroxyhydrocaffeic acid (2) available in M. Piperita;and luteolin (3) available in M. Piperita, Curcuma longa, A. cepa, and Trigonella foenum-graecum, which showed fair binding affinity to PLpro of SARS-CoV-2 compared to known SARS-CoV PLpro in-hibitors. The predicted Absorption, Distribution, Metabolism, and Excretion (ADME) properties of the selected hits showed that all are drug-like. The compounds bind to biologically critical regions of the target protein, indicating their potential to inhibit the functionality of this component. Conclusion(s): There are only a few reports available in the literature on the in-silico identification of PLpro inhibitors and most of them used homology modeling of protein. Here, we used the recently uploaded X-ray crystal structure of PLpro (PDB ID: 6WX4) with a well-defined active site. Our computational approach has resulted in the identification of effective inhibitors of SARS-CoV-2PL-pro. The reported edible spices may be useful against COVID-19 as a home remedy after an in--vitro study.Copyright © 2021 Bentham Science Publishers.

9.
Journal of Software-Evolution and Process ; 2023.
Article in English | Web of Science | ID: covidwho-2235197

ABSTRACT

Until 2019 the VDA (German Automotive Association) did not accept online assessments. Then the pandemic of COVID-19 led to a situation where for a certain time, travel and cooperation on site were not allowed any more. The VDA then allowed online assessments and hybrid assessments. Hybrid means that part of the assessment team is on place and part of the team is online connected. However, also full online assessments were allowed. In 2022, the impact of COVID-19 decreased and still the online setup of assessments maintained. This paper will discuss this situation and outline a study from Valeo, which gives feedback about these online assessments and their effectiveness.

10.
Am J Med Sci ; 364(4): 481-491, 2022 Oct.
Article in English | MEDLINE | ID: covidwho-2231347

ABSTRACT

Synthetic cannabinoids cannot be detected on a standard urine drug screen (UDS), making them a convenient drug of abuse. We report the first case of ST elevation myocardial infarction (STEMI) in a young patient due to coronary artery thrombosis secondary to synthetic cannabinoid use and concurrent COVID-19 infection. A 38-year-old previously healthy male developed severe chest pain and was found to have anterior STEMI and COVID-19 infection. Coronary angiography showed acute thrombotic occlusion of the mid-left anterior descending artery that was managed with thrombectomy and stent placement. He only required supportive care for COVID-19. A comprehensive literature search revealed 34 additional cases of STEMI with synthetic cannabinoid use; majority were males (97%) with mean age of 29 years. 29 patients (85.3%) underwent coronary angiography and majority had left anterior descending artery (LAD) involvement (55%), with 13 (44.8%) undergoing stent placement. We highlight STEMI as a potentially lethal complication of synthetic cannabinoids; prompt angiography may be lifesaving.


Subject(s)
COVID-19 , Cannabinoids , Coronary Thrombosis , ST Elevation Myocardial Infarction , Adult , Cannabinoids/adverse effects , Coronary Angiography , Coronary Thrombosis/complications , Female , Humans , Male , ST Elevation Myocardial Infarction/diagnostic imaging , ST Elevation Myocardial Infarction/etiology , ST Elevation Myocardial Infarction/surgery
11.
Journal of Software: Evolution & Process ; : 1, 2023.
Article in English | Academic Search Complete | ID: covidwho-2209231

ABSTRACT

Until 2019 the VDA (German Automotive Association) did not accept online assessments. Then the pandemic of COVID‐19 led to a situation where for a certain time, travel and cooperation on site were not allowed any more. The VDA then allowed online assessments and hybrid assessments. Hybrid means that part of the assessment team is on place and part of the team is online connected. However, also full online assessments were allowed. In 2022, the impact of COVID‐19 decreased and still the online setup of assessments maintained. This paper will discuss this situation and outline a study from Valeo, which gives feedback about these online assessments and their effectiveness. [ FROM AUTHOR]

12.
1st ACIS International Symposium on Emotional Artificial Intelligence and Metaverse, EAIM 2022 ; 1067:183-197, 2023.
Article in English | Scopus | ID: covidwho-2148560

ABSTRACT

The COVID-19 pandemic has made most MICE (an acronym that stands for Meeting, Incentive travel, Convention and Exhibition) events postponed or canceled but some are held as online and virtual, or as hybrid events combining online and offline format. In recent years, evolved from the physical MICE events, metaverse-based MICE events are spot-lighted as the participants can indirectly participates in the virtual world called metaverse through avatars, the virtual self. As various metaverse contents are developed based on advanced technology, the MZ (millennials and Generation Z) generation, who proficiently handle digital platforms, accepts the virtual world as a part of reality, and enjoys new experiences (Hwang, Media Issue Trend 45:6–15, [3]). The purpose of this study is to investigate which factors of the metaverse-based MICE events affect the participants’ loyalty and intention to attend the MICE events and provide empirical data for establishing an effective metaverse-based MICE marketing strategy. To do that this study adopted SPICE(Seamlessness, Presence, Interoperability, Concurrence, Economy) model of metaverse suggested by Kim and Shin (S.K. Kim, B.H. Shin, Metaverse new opportunity. Vegabooks (2021)). A total of valid responses collected from MICE industry stakeholders were investigated. The findings of this study identified that among five dimensions of SPICE model, Seamlessness, Presence, and Economy factors have statistically significant influence on participants’ loyalty of the event while only Presence and Economy factors have significant influence on intention to attend the event. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.

13.
J Agric Food Res ; 10: 100418, 2022 Dec.
Article in English | MEDLINE | ID: covidwho-2069229

ABSTRACT

In Bangladesh, Covid-19 has wrecked devastation on people's livelihoods and economies. It began with supply chain disruptions affecting a variety of agricultural products, particularly perishable ones. Onion, the most consumed species in Bangladesh and Asia is also fallen into that category. The goal of this study was to shed light on the current onion supply chain as well as the constraints faced by the actors in Bangladesh's major onion-producing area markets (i.e., Pabna, Rajshahi, and Chapainawabganj). The extent to which pre-existing constraints on market actors of onion were discovered and distinguished in pre-covid to covid conditions. The backward supply chain analysis revealed that the local market seller supplied the majority of necessary farm inputs (i.e., seed, seedlings, and fertilizer). Wholesalers, commission agents (aratdars), local wholesalers (beparies), and retailers were all involved in forward connecting. Producers received roughly 71% of the retail price (0.76/kg), followed by retailers (BDT 2.07/kg), wholesalers (BDT 1.22/kg), commission agents (aratdars) (BDT 0.85/kg), and independent wholesalers (beparies) (BDT 0.36/kg). Moreover, a constraint factor index and econometric analysis were utilized to determine the most critical constraints and their influencing factors. Obstacles to onion production and commercialization ranged from moderate (66%) to severe (33.5%), with a few being fairly severe (0.5%). The paucity of high-quality seed, the cost and difficulty of timely transportation, and the market's inaccessibility to government intervention were all significant drawbacks to increased onion output. The primary impediments to onion marketing were a lack of or inability to receive marketing expertise, frequent demand fluctuations, and an insufficient storage facility for other market intermediaries. The findings of the study can assist in establishing a dynamic policy framework that includes procedure for expanding market infrastructure, rehabilitating current onion market actors through adequate training, assuring information abundance, and rapidly addressing market mishaps for ensuring sustainability.

14.
Biogenic Sustainable Nanotechnology: Trends and Progress ; : 107-129, 2022.
Article in English | Scopus | ID: covidwho-2048804

ABSTRACT

Human health and herbal spices have an indispensable relationship been used in many different ways since ages, spices, and culinary herbs added to food to enhances flavor and improves organoleptic properties. Herbal spices have been gaining attention in research for their medicinal and therapeutic use. The naturally derived compounds are innately better tolerated in the human body and are therefore becoming more popular as therapeutic alternative against several diseases, including viral infections. The herbal exploration is continually performed in the present scenario also to diminish coronavirus-related diseases. Researchers all over the world are extensively studying the potency of spices and herbs in various diseases due to the high antioxidant and antimicrobial activity in certain spices and their beneficial effects on humans. Extraction of the herbs and spices can be done by various methods. Novel drug delivery system can be regarded as a complete processing system that combines the methods of drug formulation (pharmaceutics), biochemistry, molecular biology, and process and technology offering miraculous promises. There are many advantages to the targeted drug release system, for example, it reduces the frequency of the dosages taken by the patients, has a more uniformed effect of the drug, reduces any possibility of side effects, and controls fluctuation in circulating drug levels. Hence, extensive studies are required to explore this area of spices-based formulations as novel nanomedicines. Encapsulation in nanoemulsions enhances the stability and oral bioavailability of the spices and herbs which offer health benefits. The present review discusses the importance of Indian spices and their metabolites as herbal nanomedicines. The applications of spices and their impacts on human health are briefly described. © 2022 Elsevier Inc. All rights reserved.

15.
Journal of General Internal Medicine ; 37:S638-S639, 2022.
Article in English | EMBASE | ID: covidwho-1995688

ABSTRACT

SETTING AND PARTICIPANTS: Many schools offer classroom and simulation interprofessional education but fewer offer interprofessional collaborative practice (ICP) opportunities. ICP in telehealth settings provides unique learning opportunities and addresses clinical and educational challenges during the pandemic. In this rotation, medical and pharmacy students practice interprofessional collaboration (IPC) while providing telehealth outreach to highrisk primary care patients. DESCRIPTION: Each student completed four 3-hour virtual sessions in 2-4 weeks. After orientation and didactics, students collaboratively contacted highrisk primary care patients using Doximity and Zoom. They triaged symptoms, assessed medication adherence, administered screenings and counseled about COVID-19. Students then presented to medicine and pharmacy preceptors, practiced communication skills and discussed team experiences. In the pilot rotation, students completed a post-rotation survey and interview to assess achievement of learning objectives. In subsequent rotations, students completed pre- and post-rotation surveys to assess changes in attitudes towards IPC. EVALUATION: In the pilot rotation, 2 medical and 3 pharmacy students (100% response rate) completed the post- rotation survey and interview. All students agreed or strongly agreed that the rotation increased their confidence in IPC. Qualitative themes included appreciation of professional differences in clinical approach and recognition of collaborative contributions to patient outcomes (e.g., connecting patients to care). In subsequent rotations, 1 medical and 5 pharmacy students (100% response rate) completed pre- and postrotation surveys. The 10-item SPICE-R2 instrument assessed attitudes towards IPC on a 5 point Likert scale from 1 (strongly disagree) to 5 (strongly agree) (Zorek et al., 2016, see online resource). Post-rotation, average student agreement scores increased for all 10 items. All students strongly agreed that students from different disciplines should be educated to establish collaborative relationships with one another (item 7). The item related to understanding training requirements of other health professions remained the lowest agreement score (item 5). DISCUSSION / REFLECTION / LESSONS LEARNED: The rotation increased student confidence in IPC. Students' perception of the value of IPC also increased. Limitations included changes in the interprofessional team in subsequent rotations. Due to scheduling differences, some rotations included pharmacy students working with medicine and pharmacy preceptors without medical students. In these rotations, all pharmacy students reported that the rotation was very or extremely effective in improving their ability to engage in IPC. This suggests that changes in the interprofessional team may not significantly impact rotation effectiveness. Future rotations will include professional training overviews to address the knowledge deficits shown by the lowest SPICE-R2 score.

16.
International Journal of Research in Ayurveda and Pharmacy ; 13(2):43-48, 2022.
Article in English | EMBASE | ID: covidwho-1818689

ABSTRACT

The publication and worldwide diffusion of the Ayurveda treatment of COVID-19 and the vital role that spices, and medicinal herbals play in this protocol, promoted by the Department of Health and Family Welfare of India (MoHFW), in the context of SARS-CoV2 infection. Encourage us to review updating the knowledge of these herbals' plants' biochemical mechanisms of action. Several biochemical mechanisms of action of spices have been studied and established in the context of COVID-19. It has been described that herbs act as blocking agonists of some cell receptors, such as the ACE2 receptor of the renin-angiotensin system and TRP receptors belonging to the superfamily of sensory neurons, responsible for symptoms the SARS-CoV2 virus. We also find widely recommended medicinal herbs such as Tinospora cordifolia and Withania somnifera in this protocol, which has been described to stimulate the immune system and, at the same time, increase the destructive capacity of macrophages and biochemically block the entry of SARS-CoV-2 to host cells. Other medicinal herbs recommended by the Ayurveda protocol such as Curcuma longa L, Cinnamomum camphora, Eucalyptus globulus, Allium sativum L, Piper nigrum, Glycyrrhiza glabra L, as well as being potent antioxidants and anti-inflammatory are traditionally selected as an adjuvant treatment indicated for "respiratory diseases" as in the current framework of the COVID-19 pandemic. This article explores the Ayurveda protocol and some recently recommended nutraceutical substances and spiced dietary guidelines, as an alternative treatment in concern to SARS-CoV2 infection, for the treatment of long-term side effects of the post-COVID syndrome.

17.
Saudi J Biol Sci ; 29(5): 3456-3465, 2022 May.
Article in English | MEDLINE | ID: covidwho-1701668

ABSTRACT

The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral enzymes have been recognized as one of the most favorable targets for drug discovery against SARS-CoV-2. In the present study, we screened 225 phytocompounds present in 28 different Indian spices to identify compounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro. Molecular docking, molecular dynamics simulation, molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding free energy calculations, and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies were done. Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4'-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.

18.
J Biomol Struct Dyn ; 40(2): 860-874, 2022 02.
Article in English | MEDLINE | ID: covidwho-772865

ABSTRACT

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a novel infectious disease that is in rapid growth. Several trials are going on worldwide to find a solution for this pandemic. The viral replication can be blocked by inhibiting the receptor-binding domain (RBD) of SARS-CoV-2 spike protein (SARS-CoV-2 RBD Spro) and the SARS-CoV-2 main protease (SARS-CoV-2 Mpro). The binding of potential small molecules to these proteins can inhibit the replication and transcription of the virus. The spice molecules that are used in our food have antiviral, antifungal and antimicrobial properties. As spice molecules are consumed in the diet, hence its antiviral properties against SARS-CoV-2 will benefit in a significant manner. Therefore, in this work, the molecular docking of 30 selected spice molecules (screened through ADME property) was performed to identify the potential inhibitors for the RBD Spro and Mpro of SARS-CoV-2. We have found that though all the molecules bind actively with the SARS-CoV-2 RBD Spro and Mpro, but Piperine has the highest binding affinity among the 30 screened molecules. Besides, the comparative study between Piperine and currently used drugs show that Piperine is more effective. The interaction of Piperine with RBD Spro and Mpro is further validated by the molecular dynamics (MD) simulation studies. The free energy landscape and binding free energy results also, support for the stable complex formation of Piperine with RBD Spro and Mpro. We anticipate immediate wet-lab experiments and clinical trials in support of this computational study that might help to inhibit the SARS-CoV-2 virus. Communicated by Ramaswamy H. Sarma.


Subject(s)
COVID-19 , SARS-CoV-2 , Humans , Molecular Docking Simulation , Spices , Spike Glycoprotein, Coronavirus
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