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1.
Medicinal Plants ; 14(2):194-201, 2022.
Article in English | EMBASE | ID: covidwho-1939356

ABSTRACT

Despite the development and implementation of vaccinations, the SARS-CoV-2 pandemic has persisted for more than two years due to emerging novel variants. The new Omicron lineages are being intensively monitored by WHO. Scientists from all over the world have reported the recombinant variants, but their existence remains a point of contention. Currently, XE and BA.2 are the most common variants. Deltracron (a recombinant of Delta and Omicron) has been discovered in several investigations, although some experts believe the sequences that confirm its emergence are the product of contamination. This study looked at emerging variants including XD, XE, and XF, as well as various omicron lineages (BA.1, BA.2, BA.3, BA.4, and BA.5). Bioactive lipids including arachidonic acid, docosahexaenoic acid, and eicosapentaenoic acid have been highlighted as possible COVID-19 therapeutics. On the other hand, herbal remedies are supposed to be the key player in minimizing the fatality rates in India. Coronil, a herbal formulation was found to be the evidence-based medicine against SARS-CoV-2. The activity of the Coronil is attributed to its diverse bioactive composition which includes cordifolioside A, rosmarinic acid, magnoflorine, withaferin A, ursolic acid, withanone, palmatine, betulinic acid, withanoside IV, and withanoside V. The interaction of bioactive lipids, Coronil and SARS-CoV-2 emerging variants might be beneficial in the management of pandemic until the herd immunity is achieved.

2.
International Journal of Green Pharmacy ; 16(1):24-34, 2022.
Article in English | EMBASE | ID: covidwho-1897280

ABSTRACT

Withania somnifera (L.) Dunal is a valuable plant of family Solanaceae, which is commonly known as Asgand in Unani system of medicine (Tibb-e-Unani). The plant is found throughout the drier parts of India and other parts of the world. The main drug component comprises of the roots that is used for its therapeutic actions either singly or as an ingredient in compound formulations. Asgand is well described in Unani classics as Musakkin (sedative), Muqawwi (tonic) Muhallil-e-waram (anti-inflammatory), Muaddil (alterative), and Muqawwi-e-Bah (aphrodisiac). In Unani system, it is prescribed for rheumatism, gynecological disorders, cough, hiccup dropsy, and as a sedative in cases of senile debility. Studies indicate that the pharmacological activities of the root and leaf are attributed to the presence of several alkaloids and steroidal lactones including withanine, somniferine, somnine, and somniferinine. Leaves contain a group of (nearly twelve) “Withanolides” including “Withaferin-A” with antibiotic and anti-tumor activity. Asgand possesses anti-inflammatory, antioxidant, anxiolytic, adaptogenic, memory enhancing, antiparkinsonian, and antitumor properties. Several other effects such as immuno-modulation, cardiovascular protection, hypolipidemic, antibacterial, and sexual behavior, tolerance have also been studied. In conventional Unani system, enhancing immunity with immune-boosters is one of the key approaches for prevention of disease and maintenance of health. An attempt has been made in this review to explore the various dimensions of the drug viz;morphological, pharmacological, chemical studies and more specifically the therapeutic actions, uses and Unani perspective of Asgand in the time of Covid-19.

3.
International Journal of Pharmaceutical Sciences and Research ; 12(12):6214-6220, 2021.
Article in English | EMBASE | ID: covidwho-1884765

ABSTRACT

In recent years, it has been reported that many herbal plants contain antiviral agents which combat a human disease that is caused by pathogenic viruses. The natural products which are obtained from plants as antiviral agents against viruses have gone through researches to check the efficacy and potentials of the herbal products in the prevention of viral disorders. On the basis of randomized controlled studies and in-vivo studies, and in-vitro studies, some agents are utilized all across the globe. Progressively numerous studies on therapy of antivirals have been increased. Though, efficacy remains disputable for antiviral drugs that are employed for viral disorders. The viral diseases are challenging for the health of people around the world cause significant increase in mortality and enhance crises. There are many synthetic antiviral drugs that have a large number of side effects and have narrow therapeutic window range, while in the other hand herbal formulations have minimized side effects. The advantages of herbal formulation over synthetic drugs encourage us to devise and expand new herbal moieties against the emerging viral infections. The medicinal plants contain phytochemicals that have antiviral properties. In this paper, the activity of antiviral agents from medicinal plants which have importance in Ayurveda, are discussed along with their source.

4.
Journal of Phytology ; 13:192-202, 2021.
Article in English | Scopus | ID: covidwho-1737537

ABSTRACT

Oxidative stress is the state of imbalance between the production of reactive oxygen species (free radicals) in the biological system and the ability of the body to detoxify them resulting in increased accumulation of free radicals in the cells. This stress leads to weakening of the immune system thus leading to higher susceptibility to other infections as well. This also includes the weakening of the respiratory tract leading to increased susceptibility of viral infections as in the case of COVID-19. Treatment for any kind of abnormality requires the identification of the key target proteins and pathways that are being altered. Withania somnifera is being used in the traditional medicinal system to improve health and longevity thus creating a sense of mental as well as physical well being. The present study utilises network pharmacological approach to predict the potential oxidative stress targets of the three major withanolides: Withanolide A, withaferin A and withanone. Primarily, the targets of the individual withanolides were obtained from the Swiss target and DIGEP-pred databases and the GO terms and lead hits related to oxidative stress were retrieved from AMIGO2 database. Totally 40 correlative hits were obtained as anti stress targets of the withanolides, which were subjected to functional enrichment and protein-protein interaction analysis to study the enriched pathways underlying oxidative stress response. Further the eleven crucial targets of the four selected pathways were analysed using molecular docking analysis. A total of forty protein hits were obtained as oxidative stress targets of the withanolides. Further, the pathway enrichment of these forty target genes showed the AGE RAGE signalling pathway as highly enriched pathway. Therefore, the AGE RAGE signalling pathway along with its underlying pathways namely MAPK signalling pathway, FOXO pathway and PI3-AKT pathway were chosen among all the other enriched pathways. Further the molecular docking analysis of the eleven target proteins falling under these four pathways showed good docking scores of the withanolides with all the eleven targets with highest interaction against BCL2. From the above study, the biological targets and associated pathways of the withanolides have been retrieved. Thus the in silico approach undertaken in this study explores the role of the key withanolides in the antioxidant potential of the traditional medicinal plant Withania somnifera. © The authors.

5.
Bioinformation ; 16(5): 411-417, 2020.
Article in English | MEDLINE | ID: covidwho-729743

ABSTRACT

Design and development of an effective compound to combat COVID-19 is clearly critical in the current circumstances. Therefore, it is of interest to document the molecular docking analysis data of the cellular receptor Glucose regulated protein 78 (GRP78) with Withaferin A from Withania somnifera in the context of COVID-19 pandemic for further consideration. Here, we report the optimal interaction features of withaferin A, artemisinin, curcumin and andrographolide with the GRP78 receptor having low binding energies (-8.7, -7.89, -6.21 and -6.17 kcal/mol respectively) in this report. In order to gain additional insights, the interaction pattern of compounds with SARS-CoV-2 main protease (Mpro) was studied.

6.
J Ovarian Res ; 13(1): 79, 2020 Jul 19.
Article in English | MEDLINE | ID: covidwho-657841

ABSTRACT

The outbreak and continued spread of the novel coronavirus disease 2019 (COVID-19) is a preeminent global health threat that has resulted in the infection of over 11.5 million people worldwide. In addition, the pandemic has claimed the lives of over 530,000 people worldwide. Age and the presence of underlying comorbid conditions have been found to be key determinants of patient mortality. One such comorbidity is the presence of an oncological malignancy, with cancer patients exhibiting an approximate two-fold increase in mortality rate. Due to a lack of data, no consensus has been reached about the best practices for the diagnosis and treatment of cancer patients. Interestingly, two independent research groups have discovered that Withaferin A (WFA), a steroidal lactone with anti-inflammatory and anti-tumorigenic properties, may bind to the viral spike (S-) protein of SARS-CoV-2. Further, preliminary data from our research group has demonstrated that WFA does not alter expression of ACE2 in the lungs of tumor-bearing female mice. Downregulation of ACE2 has recently been demonstrated to increase the severity of COVID-19. Therefore, WFA demonstrates real potential as a therapeutic agent to treat or prevent the spread of COVID-19 due to the reported interference in viral S-protein to host receptor binding and its lack of effect on ACE2 expression in the lungs.


Subject(s)
Angiotensin II/drug effects , Coronavirus Infections/drug therapy , Peptidyl-Dipeptidase A/drug effects , Pneumonia, Viral/drug therapy , Receptor, Angiotensin, Type 1/drug effects , Withanolides/pharmacology , Angiotensin II/metabolism , Angiotensin-Converting Enzyme 2 , Animals , Betacoronavirus/metabolism , COVID-19 , Cachexia/metabolism , Female , Humans , Mice , Ovarian Neoplasms/drug therapy , Pandemics , Peptidyl-Dipeptidase A/metabolism , RNA, Messenger/drug effects , RNA, Messenger/metabolism , Receptor, Angiotensin, Type 1/genetics , SARS-CoV-2 , Spike Glycoprotein, Coronavirus/metabolism , Xenograft Model Antitumor Assays
7.
J Biomol Struct Dyn ; 40(1): 1-13, 2022 01.
Article in English | MEDLINE | ID: covidwho-436584

ABSTRACT

Coronavirus disease 2019 (COVID-19) initiated in December 2019 in Wuhan, China and became pandemic causing high fatality and disrupted normal life calling world almost to a halt. Causative agent is a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2/2019-nCoV). While new line of drug/vaccine development has been initiated world-wide, in the current scenario of high infected numbers, severity of the disease and high morbidity, repurposing of the existing drugs is heavily explored. Here, we used a homology-based structural model of transmembrane protease serine 2 (TMPRSS2), a cell surface receptor, required for entry of virus to the target host cell. Using the strengths of molecular docking and molecular dynamics simulations, we examined the binding potential of Withaferin-A (Wi-A), Withanone (Wi-N) and caffeic acid phenethyl ester to TPMRSS2 in comparison to its known inhibitor, Camostat mesylate. We found that both Wi-A and Wi-N could bind and stably interact at the catalytic site of TMPRSS2. Wi-N showed stronger interactions with TMPRSS2 catalytic residues than Wi-A and was also able to induce changes in its allosteric site. Furthermore, we investigated the effect of Wi-N on TMPRSS2 expression in MCF7 cells and found remarkable downregulation of TMPRSS2 mRNA in treated cells predicting dual action of Wi-N to block SARS-CoV-2 entry into the host cells. Since the natural compounds are easily available/affordable, they may even offer a timely therapeutic/preventive value for the management of SARS-CoV-2 pandemic. We also report that Wi-A/Wi-N content varies in different parts of Ashwagandha and warrants careful attention for their use.Communicated by Ramaswamy H. Sarma.


Subject(s)
SARS-CoV-2 , Serine Proteinase Inhibitors/pharmacology , Virus Internalization/drug effects , Withanolides/pharmacology , Binding Sites , COVID-19 , Humans , MCF-7 Cells , Molecular Docking Simulation , Plant Extracts/chemistry , Serine , Serine Endopeptidases/genetics
8.
J Biomol Struct Dyn ; 39(11): 3842-3854, 2021 07.
Article in English | MEDLINE | ID: covidwho-324383

ABSTRACT

The recent novel coronavirus, Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2/2019-nCoV) has caused a large number of deaths around the globe. There is an urgent need to understand this new virus and develop prophylactic and therapeutic drugs. Since drug development is an expensive, intense and time-consuming path, timely repurposing of the existing drugs is often explored wherein the research avenues including genomics, bioinformatics, molecular modeling approaches offer valuable strengths. Here, we have examined the binding potential of Withaferin-A (Wi-A), Withanone (Wi-N) (active withanolides of Ashwagandha) and Caffeic Acid Phenethyl Ester (CAPE, bioactive ingredient of propolis) to a highly conserved protein, Mpro of SARS-CoV-2. We found that Wi-N and CAPE, but not Wi-A, bind to the substrate-binding pocket of SARS-CoV-2 Mpro with efficacy and binding energies equivalent to an already claimed N3 protease inhibitor. Similar to N3 inhibitor, Wi-N and CAPE were interacting with the highly conserved residues of the proteases of coronaviruses. The binding stability of these molecules was further analyzed using molecular dynamics simulations. The binding free energies calculated using MM/GBSA for N3 inhibitor, CAPE and Wi-N were also comparable. Data presented here predicted that these natural compounds may possess the potential to inhibit the functional activity of SARS-CoV-2 protease (an essential protein for virus survival), and hence (i) may connect to save time and cost required for designing/development, and initial screening for anti-COVID drugs, (ii) may offer some therapeutic value for the management of novel fatal coronavirus disease, (iii) warrants prioritized further validation in the laboratory and clinical tests.Communicated by Ramaswamy H. Sarma.


Subject(s)
COVID-19 , SARS-CoV-2 , Caffeic Acids , Humans , Molecular Docking Simulation , Peptide Hydrolases , Phenylethyl Alcohol/analogs & derivatives , Protease Inhibitors/pharmacology , Withanolides
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