Inhibition of glycosidase by ursolic acid: in vitro , in vivo and in silico study

2019 ◽  
Vol 100 (3) ◽  
pp. 986-994 ◽  
Author(s):  
Jing Wang ◽  
Jiang Zhao ◽  
Yong Yan ◽  
Dong Liu ◽  
Chengtao Wang ◽  
...  
Keyword(s):  
Ursolic Acid ◽  
In Silico ◽  
In Silico Study

scholarly journals Effect of etoposide on grass pea DNA topoisomerase II: an in silico, in vivo, and in vitro assessments

2019 ◽  
Vol 43 (1) ◽  
Author(s):  
Aveek Samanta ◽  
Tilak Raj Maity ◽  
Sudip Das ◽  
Animesh Kumar Datta ◽  
Siraj Datta
Keyword(s):  
In Silico ◽  
Topoisomerase Ii ◽  
Cost Effective ◽  
Colchicine Treatment ◽  
Grass Pea ◽  
Dna Topoisomerase ◽  
Ammonium Sulphate Precipitation ◽  
In Silico Study

Abstract Background Etoposide is one of the most potential anti-cancerous drugs that targets topoisomerase II (topoII) and inhibits its activity by ligation with the DNA molecule. Results In silico study confirmed that the etoposide-binding sites of topoII are conserved among the plants and human. The efficacy of the drug on plant system was initially assessed using germinated grass pea (Lathyrus sativus L.) seedlings (in vivo) in relation to radicle length and mitotic index. The callus system (in vitro) was also used to elucidate the effect of etoposide on callus growth kinetics. Furthermore, it was observed that etoposide able to inhibit the division of polyploid cells induced by colchicine treatment (0.5%, 8 h). To determine the molecular interaction, topoII was isolated from young grass pea leaves using polyethylene glycol fractionation and ammonium sulphate precipitation followed by column chromatography on CM-Sephadex (C-25). The plasmid linearization assays by isolated plant topoII in the presence of etoposide significantly revealed the functional similarity of plants and human topoII. Results indicated that the effect of etoposide on plant topoII is significant. Conclusions This study may pave the way to develop a plant-based assay system for screening the topoisomerase targeted anti-cancerous drugs, as it is convenient and cost-effective.

scholarly journals In Vitro, In Silico and In Vivo Studies of Ursolic Acid as an Anti-Filarial Agent

PLoS ONE ◽  
2014 ◽  
Vol 9 (11) ◽  
pp. e111244 ◽  
Author(s):  
Komal Kalani ◽  
Vikas Kushwaha ◽  
Pooja Sharma ◽  
Richa Verma ◽  
Mukesh Srivastava ◽  
...  
Keyword(s):  
Ursolic Acid ◽  
In Silico ◽  
In Vivo Studies

scholarly journals THE POTENTIAL OF ROBUSTA COFFEE (COFFEA CANEPHORA) AS A COLORECTAL CANCER THERAPY MODALITY: AN IN SILICO STUDY

2021 ◽  
pp. 83-87
Author(s):  
DESSY AGUSTINI ◽  
LEO VERNADESLY ◽  
DELVIANA ◽  
THEODORUS
Keyword(s):  
Colorectal Cancer ◽  
In Silico ◽  
Hydrophobic Interactions ◽  
Binding Energies ◽  
In Vivo Studies ◽  
Discovery Studio ◽  
Robusta Coffee ◽  
In Silico Study

Objectives: This research aims to determine the efficacy of compounds in robusta coffee against colorectal cancer through the inhibition of the T-cell immunoglobulin and immunoreceptor tyrosine-based inhibitory motif domain (TIGIT) receptor. Methods: This in silico study has been conducted in computing platform from June to August 2021. The selected test compounds would go through the Lipinski rule screening through the SwissADME website and the compounds that met these regulations would be docked to the TIGIT protein using AutoDock Tools and AutoDock Vina. The interactions with the highest binding energies were visualized using BIOVIA Discovery Studio 2020. The test compounds then underwent a toxicity profile analysis on the admetSAR 2.0 website. Results: All test compounds complied with the Lipinski rule. The molecular docking results showed the highest binding energy in kahweol and cafestol (−8.1 kcal/mol) compared to OMC (−7.9 kcal/mol), chlorogenic acid (−7.8 kcal/mol), caffeic acid (−6.3 kcal/mol), caffeine (−6.1 kcal/mol), trigonelline (−5.3 kcal/mol), HMF (−5.1 kcal/mol), furfuryl alcohol (−4.4 kcal/mol), and 5-fluorouracil as the comparator drug (−5.3 kcal/mol). Kahweol, cafestol, and 5-fluorouracil revealed the hydrophobic interactions and hydrogen bonds with amino acid residues in TIGIT. Kahweol and cafestol unveiled minimal toxicity prediction Conclusion: Kahweol and cafestol demonstrated the best results in inhibiting the TIGIT protein which played a role in colorectal cancer. In vitro and in vivo studies are needed to strengthen the findings of this research.

scholarly journals Action mode of ursolic acid as a natural antioxidant and inhibitor of superoxide dismutase: In vitro and in silico study

2021 ◽  
Vol 12 (4) ◽  
pp. 389
Author(s):  
Dikdik Kurnia ◽  
AraDeani Somantri ◽  
Achmad Zainuddin ◽  
HendraDian Adhita Dharsono ◽  
MiekeHemiawati Satari
Keyword(s):  
Superoxide Dismutase ◽  
Ursolic Acid ◽  
In Silico ◽  
Natural Antioxidant ◽  
Action Mode ◽  
In Silico Study

Coumarins and Quinolones as Effective Multiple Targeted Agents Versus Covid-19: An in Silico Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Mojgan Nejabat ◽  
Razieh Ghodsi ◽  
Farzin Hadizadeh
Keyword(s):  
Binding Affinity ◽  
In Silico ◽  
Oral Absorption ◽  
Antiviral Agent ◽  
In Vivo Studies ◽  
Reference Drug ◽  
Viral Proteases ◽  
In Silico Study

Background: The Covid-19 virus emerged a few months ago in China and infections rapidly escalated into a pandemic. Objective: To date, there is no selective antiviral agent for the management of pathologies associated with covid-19 and the need for an effective agent against it is essential. Method: In this work two home-made databases from synthetic quinolines and coumarins were virtually docked against viral proteases (3CL and PL), human cell surface proteases (TMPRSS2 and furin) and spike proteins (S1 and S2). Chloroquine, a reference drug without a clear mechanism against coronavirus was also docked on mentioned targets and the binding affinities compared with title compounds. Result: The best compounds of synthetic coumarins and quinolines for each target were determined. All compounds against all targets showed binding affinity between -5.80 to -8.99 kcal/mol in comparison with the FDA-approved drug, Chloroquine, with binding affinity of -5.7 to -7.98 kcal/mol. Two compounds, quinoline-1 and coumarin-24, were found to be effective on three targets – S2, TMPRSS2 and furin – simultaneously, with good predicted affinity between -7.54 to -8.85 kcal/mol. In silico ADME studies also confirmed good oral absorption for them. Furthermore, PASS prediction was calculated and coumarin-24 had higher probable activity (Pa) than probable inactivity (Pi) with acceptable protease inhibitory as well as good antiviral activity against Hepatitis C virus (HCV), Human immunodeficiency virus (HIV) and influenza. Conclusion: Quinoline-1 and Coumarin-24 have the potential to be used against Covid-19. Hence these agents could be useful in combating covid-19 infection after further in vitro and in vivo studies.

scholarly journals Inhibitory Perspective of New Synthesized Compounds against Angiotensin Receptor: Schrodinger-based Induced-Fit Molecular Docking

2021 ◽  
pp. 79-87
Author(s):  
Sethy Silky ◽  
Dhiman Neerupma ◽  
Garg Arun
Keyword(s):  
In Silico ◽  
Angiotensin Receptor Blockers ◽  
In Vivo Studies ◽  
Angiotensin Receptor ◽  
Standard Drug ◽  
Lipinski’S Rule ◽  
In Silico Study ◽  
Receptor Blockers

Angiotensin is a hormone that plays a key role in the development of hypertension. Angiotensin-Converting Enzyme (ACE) inhibitors and Angiotensin Receptor Blockers (ARBs) are now the most often prescribed drugs to treat hypertension. The present in silico study involves exploring the antihypertensive potentials of substituted benzimidazoles and indazole compounds ARC 36, ARC 38, ARC 45, ARC 76, and ARC 77 against the most prominent molecular target Angiotensin Receptor (PDB ID: 4YAY, XFEL structure of Human Angiotensin Receptor)using the software Schrodinger Maestro .Based on glide score, ARC 45, ARC 76 and ARC77 were having the docking score of -7.461 Kcal/mol, -7.947 Kcal/mol and -6.683 Kcal/mol which is comparable to the standard drug (Telmisartan) -5.036.The compounds were further screened for Lipinski’s rule for drug-likeliness, and ADME properties. In this study we reported compounds ARC 76 and ARC38had comparable in silico parameters to the standard dug Telmisartan and hence necessitating further in vitro and in vivo studies.

Ursolic acid derivatives as potential antidiabetic agents: In vitro , in vivo , and in silico studies

2018 ◽  
Vol 79 (2) ◽  
pp. 70-80 ◽  
Author(s):  
Ricardo Guzmán-Ávila ◽  
Virginia Flores-Morales ◽  
Paolo Paoli ◽  
Guido Camici ◽  
Juan José Ramírez-Espinosa ◽  
...  
Keyword(s):  
Ursolic Acid ◽  
In Silico ◽  
Antidiabetic Agents ◽  
In Silico Studies

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.

Rutin restricts hydrogen peroxide-induced alterations by up-regulating the redox-system: An in vitro, in vivo and in silico study

2018 ◽  
Vol 835 ◽  
pp. 115-125 ◽  
Author(s):  
Shilpi Singh ◽  
Vijaya Dubey ◽  
Abha Meena ◽  
Lubna Siddiqui ◽  
Anil Kumar Maurya ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
In Silico ◽  
Redox System ◽  
In Silico Study

scholarly journals Theoretical perspectives on the interaction between warfarin and garlic compounds with an in silico study of CYP3A4

2019 ◽  
Vol 3 (44) ◽  
Author(s):  
Geovane De Almeida Saldanha ◽  
André Valle de Bairros ◽  
Fávero Reisdorfer Paula
Keyword(s):  
In Silico ◽  
Allium Sativum ◽  
Theoretical Perspectives ◽  
In Silico Study

Alho (Allium sativum L.) é um dos suplementos alimentares mais consumidos no mundo e tem mpultiplas pripriedades biológicas. Entre todas as moléculas obtidas de alo, S-alil-Lcisteína (SAC), S-metil-L-cisteína (SMC) e S-alilmercaptocisteína (SAMC) são destacadas. Existem estudos in vitro e in vivo que correlacionam as interações destas mléculas com drogas medicinais como varfarina pela competição no sítio de ligação das isenzimas do citocromo P450 (CYP). Varfarina é um anticoagulando oral pertencente à classe dos antagonistas da vitamina K e meraboliza por CYP3A4, 2C9 e 2C19. Este artigo consiste em uma revisão mostrando estudos com extrados e/ou compostos isolados do alho, vias metabólicas e consequências biológicas considerando interações armacológicas. Os resultados revelaram que os extratos de alho expressam uma atividade inibitória em CYP3A4, 2C9 e 2C19. A inibiçã de CYP3A4 foi maior que 50% para SAC e SAMC. O experimento in silico foi realizado para SAC, SMC e SAMC na isoenzima CP3A4 em que SAMC mostrou menor energia de interação (-85, 9Kcal mol-1). (R)-varfarina foi estudada na mesma cavidade molecular deste sítio ativo e mostrou menor valor de energia de interação (-101, 1Kcal mol-1) en comparação com três compostos,  que pode suregir que varfarina mostrou melhor afinidade com CYP3a4. Consequentemente, SAMC interage melhor co CYP3A4, seguida de SAC e SMC (-80,4 e 70,2 Kcal mol-1, respectivamente). Estes resultados indicam que mercaptocisteína mostra melhor encaixe com o sítio ativo da CYP3A4 humana. Então, estas interações podem potencializar o risco de sangramento em pacientes durante terapia com varfaria, pois em alguns dos compostos de alho inibem a CYP responsával pela biotransformaço de (R)-varfarina. Estes achados sugerem que o consume de alho deveria ser monitorado em pacientes que recebem terapia anticoagulante com varfarina e os profissionais da saúde devem esta conscientes deste potencial de interação. 

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