scholarly journals In Silico study of Wheatgrass constituents against Coronavirus COVID-19 Proteins.

2021 ◽  
Author(s):  
Deshmukh Srus ◽  
Badhe Pravin ◽  
Otari Kishor ◽  
Badhe Ashwini
Keyword(s):  
Virtual Screening ◽  
Screening Tool ◽  
Therapeutic Potential ◽  
Chemical Constituents ◽  
Viral Proteins ◽  
Chemical Components ◽  
Vaccine Production ◽  
Main Protease ◽  
In Silico Study

Abstract As a result of COVID-19, the coronavirus associated with SARS-CoV-2 has emerged as the most lethal and infectious pandemic in history. Vaccines alone cannot assure us of a healthy future. As a result, drug production must go hand in hand with vaccine production. The purpose of this study is to evaluate the therapeutic potential of certain chemical constituents of Wheatgrass (Triticum aestivum Linn.,) that may be useful for treatment of COVID19. Seven chemical constituents of Wheatgrass, including Ascobic acid (SWA00A), Rutin (SWA00B), Ferulic acid (SWA00C), quercetin (SWA00D), Luteolin (SWA00E), Apigenin (SWA00F), and Kaempferol (SWA00G), were used for virtual screening. Covid19 viral proteins such as 6lu7-SARS-CoV2 main protease, 6zsl-SARS-CoV-2 helicase, 6w9c-papain-like protease of SARS-CoV-2, and 6m71-RNA-dependent RNA polymerase were selected for study. Drugs used in the treatment of COVID-19 namely Remdesivir, Darunavir, Ralimetinib, Berzosertib, Alpha-interferon, Arabinol, Chloroquine phosphate, Indinavir, Lopinavir, Ritonavir, Plegylated alfa interferon, 2-chloro-2-deoxy-D-glucose are taken as standards. Molecular docking was performed using the PyRx Virtual Screening tool. Among all 7 chemical components, Rutin (SWA00B) had the strongest binding affinity. According to the present study, Rutin present in Wheatgrass shows the highest potential to inhibit SARS-CoV-2 proteins. Wheatgrass has promising anti-SARS-CoV-2 properties, but further research is needed to prove their efficacy in vivo.

Phytochemistry and Pharmacology of the Genus Pedicularis Used in Traditional Chinese Medicine

2014 ◽  
Vol 42 (05) ◽  
pp. 1071-1098 ◽  
Author(s):  
Mao-Xing Li ◽  
Xi-Rui He ◽  
Rui Tao ◽  
Xinyuan Cao
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Chemical Constituents ◽  
Iridoid Glycosides ◽  
In Vivo Studies ◽  
Chemical Components ◽  
Wide Range ◽  
Phenylpropanoid Glycosides

In the present review, the literature data on the chemical constituents and biological investigations of the genus Pedicularis are summarized. Some species of Pedicularis have been widely applied in traditional Chinese medicine. A wide range of chemical components including iridoid glycosides, phenylpropanoid glycosides (PhGs), lignans glycosides, flavonoids, alkaloids and other compounds have been isolated and identified from the genus Pedicularis. In vitro and in vivo studies indicated some monomer compounds and extracts from the genus Pedicularis have been found to possess antitumor, hepatoprotective, anti-oxidative, antihaemolysis, antibacterial activity, fatigue relief of skeletal muscle, nootropic effect and other activities.

Effect of Gut Microbiota on the Metabolism of Chemical Constituents of Berberis kansuensis Extract Based on UHPLC-Orbitrap-MS Technique

Planta Medica ◽  
2021 ◽  
Author(s):  
Huan Du ◽  
Tong Xu ◽  
Huan Yi ◽  
Xinmei Xu ◽  
Chengcheng Zhao ◽  
...  
Keyword(s):  
Gut Microbiota ◽  
High Performance ◽  
Chemical Constituents ◽  
Chemical Components ◽  
Serum Samples ◽  
Chromatography Method ◽  
Metabolic Transformation ◽  
Orbitrap Ms

AbstractThe dried stem bark of Berberis kansuensis is a commonly used Tibetan herbal medicine for the treatment of diabetes. Its main chemical components are alkaloids, such as berberine, magnoflorine and jatrorrhizine. However, the role of gut microbiota in the in vivo metabolism of these chemical components has not been fully elucidated. In this study, an ultra-high performance liquid chromatography method coupled with Orbitrap mass spectrometry (UHPLC-Orbitrap-MS) technology was applied to detect and identify prototype components and metabolites in rat intestinal contents and serum samples after oral administration of a B. kansuensis extract. A total of 16 prototype components and 40 metabolites were identified. The primary metabolic pathways of the chemical components from B. kansuensis extract were demethylation, desaturation, deglycosylation, reduction, hydroxylation, and other conjugation reactions including sulfation, glucuronidation, glycosidation, and methylation. By comparing the differences of metabolites between diabetic and pseudo-germ-free diabetic rats, we found that the metabolic transformation of some chemical components in B. kansuensis extract such as bufotenin, ferulic acid 4-O-β-D-glucopyranoside, magnoflorine, and 8-oxyberberine, was affected by the gut microbiota. The results revealed that the gut microbiota can affect the metabolic transformation of chemical constituents in B. kansuensis extract. These findings can enhance our understanding of the active ingredients of B. kansuensis extract and the key role of the gut microbiota on them.

scholarly journals Virtual Screening of Potential Inhibitors for SARS-CoV-2 Main Protease

2020 ◽  
Author(s):  
Carlos Javier Alméciga-Díaz ◽  
Luisa N. Pimentel-Vera ◽  
Angela Caro ◽  
Angela Mosquera ◽  
Camilo Andrés Castellanos Moreno ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Clinical Information ◽  
Virus Genome ◽  
Pharmacological Agents ◽  
Main Protease ◽  
Novel Coronavirus ◽  
Approved Drugs ◽  
Potential Inhibitors

Coronavirus Disease 2019 (Covid-19) was first described in December 2019 in Wuhan, Hubei Province, China; and produced by a novel coronavirus designed as the acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Covid-19 has become a pandemic reaching over 1.3 million confirmed cases and 73,000 deaths. Several efforts have been done to identify pharmacological agents that can be used to treat patients and protect healthcare professionals. The sequencing of the virus genome not only has offered the possibility to develop a vaccine, but also to identified and characterize the virus proteins. Among these proteins, main protease (Mpro) has been identified as a potential therapeutic target, since it is essential for the processing other viral proteins. Crystal structures of SARS-CoV-2 Mpro and inhibitors has been described during the last months. To describe additional compounds that can inhibit SARS-CoV-2 Mpro, in this study we performed a molecular docking-based virtual screening against a library of experimental and approved drugs. Top 10 hits included Pictilisib, Nimorazole, Ergoloid mesylates, Lumacaftor, Cefuroxime, Cepharanhine, and Nilotinib. These compounds were predicted to have higher binding affinity for SARS-CoV-2 Mpro than previously reported inhibitors for this protein, suggesting a higher potential to inhibit virus replication. Since the identified drugs have both pre-clinical and clinical information, we consider that these results may contribute to the identification of treatment alternative for Covid-19. Nevertheless, in vitro and in vivo confirmation should be performed before these compounds could be translated to the clinic.

scholarly journals Chemical Profiles and Metabolite Study of Raw and Processed Cistanche Deserticola in rats by UPLC-Q-TOF-MSE

2021 ◽  
Author(s):  
Zhe Li ◽  
Lkhaasuren Ryenchindorj ◽  
Bonan Liu ◽  
Ji SHI ◽  
Chao Zhang ◽  
...  
Keyword(s):  
Chemical Constituents ◽  
Pairwise Comparison ◽  
Rat Plasma ◽  
Chemical Components ◽  
Multivariate Statistical ◽  
Cistanche Deserticola ◽  
Processed Products ◽  
The Impact

Abstract Background: Chinese materia medica processing is a distinguished and unique pharmaceutical technique in traditional Chinese Medicien (TCM), which has played an important role in reducing side effects, increasing medical potencies, altering the properties and even changing the curative effects of raw herbs.The efficacy improvement in medicinal plants is mainly caused by changes in the key substances through an optimized processing procedure.The effect of invigorating the kidney-yang for rice wine-steamed Cistancha deserticola was more strengthened than raw C. deserticola (CD). Methods: To evaluate the effect of processing, a comparative analysis was conducted by utilizing the UPLC-Q-TOF-MSE with the UNIFI informatics platform. In vitro studies were performed for the characterization of constituents as well as metabolites in vivo , and chemical components were determined in CD and its processed products. The multivariate statistical analyses were conducted to evaluate variations between them. OPLS-DA was used for pairwise comparison which revealed their marked differences. Results: In this study, the obtained results revealed considerable variations in phenylethanoid glycosides (PhGs) and iridoids after processing. The detection of 97 compounds was carried out in the extracts of CD and its processed product. In an in-vivo study, 10 prototype components and 44 metabolites were evaluated in rat plasma, feces, and urine. The obtained results revealed that processing leads to the considerable variation in the chemical constituents of CD and affects the disposition of the compounds in-vivo, and phase II metabolic processes were the key cascades of each compound and most of the metabolites were associated with echinacoside or acteoside. Conclusions: According to our literature search, the existing study reveals a comparative study of raw and processed CD for the first time. The obtained data help us to understand the impact of CD processing for further studies.

scholarly journals Trypanocidal Essential Oils: A Review

Molecules ◽  
2020 ◽  
Vol 25 (19) ◽  
pp. 4568 ◽  
Author(s):  
Mayara Castro de Morais ◽  
Jucieudo Virgulino de Souza ◽  
Carlos da Silva Maia Bezerra Filho ◽  
Silvio Santana Dolabella ◽  
Damião Pergentino de Sousa
Keyword(s):  
Experimental Data ◽  
Natural Products ◽  
Essential Oils ◽  
Therapeutic Potential ◽  
Chemical Constituents ◽  
Mechanisms Of Action ◽  
New Drugs ◽  
Important Group

Trypanosomiases are diseases caused by parasitic protozoan trypanosomes of the genus Trypanosoma. In humans, this includes Chagas disease and African trypanosomiasis. There are few therapeutic options, and there is low efficacy to clinical treatment. Therefore, the search for new drugs for the trypanosomiasis is urgent. This review describes studies of the trypanocidal properties of essential oils, an important group of natural products widely found in several tropical countries. Seventy-seven plants were selected from literature for the trypanocidal activity of their essential oils. The main chemical constituents and mechanisms of action are also discussed. In vitro and in vivo experimental data show the therapeutic potential of these natural products for the treatment of infections caused by species of Trypanosoma.

scholarly journals Imperata cylindrica: A Review of Phytochemistry, Pharmacology, and Industrial Applications

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1454
Author(s):  
Young-Kyung Jung ◽  
Dongyun Shin
Keyword(s):  
Medicinal Plant ◽  
Therapeutic Potential ◽  
Chemical Constituents ◽  
Industrial Applications ◽  
Imperata Cylindrica ◽  
Pharmacological Activities ◽  
Wide Range ◽  
Pharmacological Studies

Imperata cylindrica is a medicinal plant native to southwestern Asia and the tropical and subtropical zones. To date, 72 chemical constituents have been isolated and identified from I. cylindrica Among these compounds, saponins, flavonoids, phenols, and glycosides are the major constituents. Investigations of pharmacological activities of I. cylindrica revealed that this edible medicinal herb exhibits a wide range of therapeutic potential including immunomodulatory, antibacterial, antitumor, anti-inflammatory, and liver protection activities both in vivo and in vitro. The purpose of this review is to provide an overview of I. cylindrica studies until 2019. This article also intends to review advances in the botanical, phytochemical, and pharmacological studies and industrial applications of I. cylindrica, which will provide a useful bibliography for further investigations and applications of I. cylindrica in medicines and foods.

Discovery of Potent SARS-CoV-2 Inhibitors from Approved Antiviral Drugs via Docking Screening

2020 ◽  
Vol 23 ◽  
Author(s):  
Samir Chtita ◽  
Assia Belhassan ◽  
Adnane Aouidate ◽  
Salah Belaidi ◽  
Mohammed Bouachrine ◽  
...  
Keyword(s):  
Chronic Hepatitis ◽  
Molecular Docking ◽  
Virtual Screening ◽  
Hiv Protease ◽  
Potential Effectiveness ◽  
Main Protease ◽  
The World ◽  
Potential Inhibitors ◽  
Anti Hiv

Background: Corona Virus Disease 2019 (COVID-19) pandemic threatens patients, societies and healthcare systems around the world. There is an emergent need to search for possible medications. Objective: This article intends to use virtual screening and molecular docking methods to find potential inhibitors that can respond to COVID-19 from existing drugs. Methods: To tack part in the current research investigation to define a potential target drug that may protect the world from emerged pandemic corona disease, we have carried out a virtual screening study by of 129 approved drugs that their metabolic characteristics, dosages used, potential efficacy and side effects are clear as they have been approved for treating existing infections. Especially 12 drugs against chronic hepatitis B virus, 37 against chronic hepatitis C virus, 37 against human immunodeficiency virus, 14 anti-herpesvirus, 11 anti- influenza, and 18 others drugs currently on the market were considered for this study. Then these drugs were evaluated using virtual screening and molecular docking studies in the active site of the (SARS-CoV-2) main protease (6lu7). Once the efficacy of the drug is determined, it can be approved for of their in vitro and in vivo activity against the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), that could be interesting for rapid clinical treatment of patients. These drugs were ranked for potential effectiveness against SARS-CoV-2 and those with high molecular docking scores are proposed as novel candidates for repurposing. The N3 inhibitor co-crystallized with the protease (6lu7) and the anti-HIV protease inhibitor Lopinavir were used as standards for comparison. : These drugs were ranked for potential effectiveness against SARS-CoV-2 and those with high molecular docking scores are proposed as novel candidates for repurposing. The N3 inhibitor co-crystallized with the protease (6lu7) and the anti-HIV protease inhibitor Lopinavir were used as standards for comparison. Results: The results suggest the effectiveness of Beclabuvir, Nilotinib, Tirilazad, Trametinib and Glecaprevir as potent drugs against SARS-CoV-2 since they tightly bind to its main protease. Conclusion: These promising drugs could inhibit the replication of the virus; hence, we suggest the repurposing of these compounds for thetreatment of COVID-19. No toxicity measurements are required for these drugs since they were previously tested prior to their approval by the FDA. However, the assessment of these potential inhibitors as clinical drugs involves further in vivo tests for these drugs.

Thespesia populnea: An Ethnomedicinal, Phytochemical and Pharmacological review

2020 ◽  
Vol 10 ◽  
Author(s):  
Ashish Vishwakarma ◽  
Poonam Arora ◽  
Mahaveer Dhobi
Keyword(s):  
Therapeutic Potential ◽  
Biological Activities ◽  
Experimental Studies ◽  
Bioactive Molecules ◽  
Chemical Components ◽  
Coastal Forests ◽  
Thespesia Populnea ◽  
Wide Range

: Thespesia populnea, family, Malvaceae, commonly known as paras pipal and Indian tulip tree, is widely distributed in coastal forests of India and south-eastern areas. The plant is medicinally used for the treatment of numerous diseases including cutaneous infections, brain and liver disorders.The review summarizes all the information related to botanical characteristics, traditional uses, chemical components and biological activities of T. populnea, in order to exploit therapeutic potential of this plant.x.The available information about T. populnea was collected through the online search on Web of Science, PubMed, Science Direct, Springer and Google Scholar. T. populnea is widely explored concerning its phytochemistry and biological activities. Amongst all phytoconstituents present in Thespesia, sesquiterpenes and phenolic compounds are major bioactive ingredients in plant. Experimental studies show that these compounds exhibit a wide range of biological activities including anti-inflammatory, antidiabetic, analgesic, wound healing, anti-alzheimer, anti-ulcer and anti-psoriasis in in vitro and in vivo animal studies.To sum up, the plant, T. populnea, possess high medicinal and social value, that deserves further investigation. T. populnea is promising plant to be utilized in the development of pharmaceutical drug products. However, there is a lack of scientific studies to confirm its ethnopharmcological uses. In addition, further studies on isolation of bioactive molecules and their pharmacological studies are recommended that could be of great significance towards clinical application of this plant.

scholarly journals Rutin as a Promising Inhibitor of Main Protease and Other Protein Targets of COVID-19: In Silico Study

2020 ◽  
Vol 15 (9) ◽  
pp. 1934578X2095395
Author(s):  
Ateeq Ahmed Al-Zahrani
Keyword(s):  
In Silico ◽  
Protein Targets ◽  
Main Protease ◽  
In Silico Studies ◽  
In Silico Study ◽  
Long Time ◽  
Formed Hydrogen ◽  
Homology Models

The process of investigating a possible cure for coronavirus disease 2019 (COVID-19) in vitro and in vivo may take a long time. For this reason, several in silico studies were performed in order to produce preliminary results that could lead to treatment. Extract of Juniperus procera Hochst is used as a traditional medicine for recovery from flu in Saudi Arabia. In the present study, more than 51 phytochemicals of J. procera were docked against the main protease of COVID-19. Rutin gave the highest interaction score among all the phytochemicals and the commercially available antiviral drugs. Lopinavir showed the second highest binding score. Rutin and lopinavir were further investigated using homology models of COVID-19. Rutin showed a better inhibition score in 9 of the 11 of homology models compared with lopinavir. Analysis of ligand-protein interaction contacts revealed that 3 residues (Glu166, Gly143, and Thr45) of the main protease formed hydrogen bonds with rutin. This simulation study suggests that rutin could be a possible effective inhibitor of several COVID-19 protein targets, including the main protease. Rutin, already available for commercial use, was evaluated for its ability as a possible drug. To our knowledge, this is the first study that suggests rutin having a possible strong inhibitory role against several protein targets of COVID-19.

scholarly journals In Silico Identification of Flavonoids from Corriandrum sativum Seeds against Coronavirus Covid-19 Main Protease

2021 ◽  
Vol 11 (2) ◽  
pp. 145-152
Author(s):  
G Suresh Kumar ◽  
R. Manivannan ◽  
B. Nivetha
Keyword(s):  
Molecular Docking ◽  
Amino Acid ◽  
Binding Affinity ◽  
Active Sites ◽  
Therapeutic Potential ◽  
Host Cells ◽  
Receptor Interaction ◽  
Protease Enzyme ◽  
Main Protease

Molecular docking analysis is routinely used in modern drug research to understand and predict the relationship between a drug molecule and a target protein from a microbe. The entry and replication of pathogens in host cells can be prevented by drugs identified in this way. The coronavirus disease associated with SARS-CoV-2, COVID-19, has become today's most infectious and lethal pandemic disease in the world. Burgeoning in the absence of any particular vaccine or therapeutic agent against SARS-CoV-2.The situation urges the need for appropriate medications to treat patients infected with the virus. Consequently, the study focus on evaluate the therapeutic potential of flavonoids present in Corriandrum sativum seeds that could serve as suitable remedies for COVID19.We analyzed the binding affinity of four flavonoids were screened against Mpro protein of SARS-CoV-2 by PyRx Virtual Screening tool and also results are validated with Lig-Plot Plus. Lopinavir shows binding affinity of -8.3 Kcal/mol and exhibit stable, strong interaction with active site of COVID19 main protease. Besides flavonoids, Rutin found to have the highest binding affinity compared to Lopinavir with the Mpro protease, followed by Chlorogenic acid, Quercetin and Caffeic acid. The present study concludes that Rutin present in the integrant of seeds shows the highest potentiality for acting as in inhibitor of main protease enzyme. Further, characterization of the amino acid residues comprising the viral binding site and the nature of the hydrogen bonding involved in the ligand receptor interaction shows significant findings with Rutin binding to the MPro protein at  amino acid. The amino acid acid present in active sites of Mpro protease responsible for virus pathogenicity. The findings of the present study need in vivo experiments to prove the utility of Rutin compounds and further use in making Corriandrum sativum seeds as anti-SARS-CoV-2 product in near future. Keywords: Corriandrum sativum seeds,Novel Coronavirus, SARS-CoV2, COVID-19, Protease, Molecular Docking.

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