scholarly journals Protective Potential of Ethylacetate Extract of Abrus precatorius (Linn) Seeds Against HCl/EtOH-Induced Gastric Ulcer via Pro-inflammatory Regulation: in vivo and in silico Study

2021 ◽  
pp. 100145
Author(s):  
Damilola Alex Omoboyowa ◽  
Oluwaseun Motunrayo Omomule ◽  
Toheeb Adewale Balogun ◽  
Oluwatosin A. Saibu ◽  
Damilohun Samuel Metibemu
Keyword(s):  
Gastric Ulcer ◽  
In Silico ◽  
Abrus Precatorius ◽  
Protective Potential ◽  
In Silico Study ◽  
Inflammatory Regulation

In Silico Identification of a Potent Arsenic Based Approved Drug Darinaparsin against SARS-CoV-2: Inhibitor of RNA Dependent RNA polymerase (RdRp) and Essential Proteases

2020 ◽  
Vol 20 ◽  
Author(s):  
Trinath Chowdhury ◽  
Gourisankar Roymahapatra ◽  
Santi M. Mandal
Keyword(s):  
Rna Polymerase ◽  
Viral Entry ◽  
In Silico ◽  
Rna Dependent Rna Polymerase ◽  
Replication Complex ◽  
In Silico Study ◽  
Life Threatening ◽  
In Vivo Analysis ◽  
3Cl Protease

Background: COVID-19 is a life threatening novel corona viral infection to our civilization and spreading rapidly. Terrific efforts are generous by the researchers to search for a drug to control SARS-CoV-2. Methods: Here, a series of arsenical derivatives were optimized and analyzed with in silico study to search the inhibitor of RNA dependent RNA polymerase (RdRp), the major replication factor of SARS-CoV-2. All the optimized derivatives were blindly docked with RdRp of SARS-CoV-2 using iGEMDOCK v2.1. Results: Based on the lower idock score in the catalytic pocket of RdRp, darinaparsin (-82.52 kcal/mol) revealed most effective among them. Darinaparsin strongly binds with both Nsp9 replicase protein (-8.77 kcal/mol) and Nsp15 endoribonuclease (-8.3 kcal/mol) of SARS-CoV-2 as confirmed from the AutoDock analysis. During infection, the ssRNA of SARS-CoV2 is translated into large polyproteins forming viral replication complex by specific proteases like 3CL protease and papain protease. This is also another target to control the virus infection where darinaparsin also perform the inhibitory role to proteases of 3CL protease (-7.69 kcal/mol) and papain protease (-8.43 kcal/mol). Conclusion: In host cell, the furin protease serves as a gateway to the viral entry and darinaparsin docked with furin protease which revealed a strong binding affinity. Thus, screening of potential arsenic drugs would help in providing the fast invitro to in-vivo analysis towards development of therapeutics against SARS-CoV-2.

Potentilla fulgens upregulate GLUT4, AMPK, AKT and insulin in alloxan-induced diabetic mice: an in vivo and in silico study

2021 ◽  
pp. 1-13
Author(s):  
Daiahun Thabah ◽  
Donkupar Syiem ◽  
Careen Liza Pakyntein ◽  
Sagnik Banerjee ◽  
Cynthia Erica Kharshiing ◽  
...  
Keyword(s):  
In Silico ◽  
Diabetic Mice ◽  
In Silico Study

Combretum lanceolatum extract reverses anxiety and seizure behavior in adult zebrafish through GABAergic neurotransmission: an in vivo and in silico study

2021 ◽  
pp. 1-14
Author(s):  
Antonio Wlisses da Silva ◽  
Maria Kueirislene A. Ferreira ◽  
Lucas Ramos Pereira ◽  
Emanuela L. Rebouças ◽  
Marnielle Rodrigues Coutinho ◽  
...  
Keyword(s):  
In Silico ◽  
Adult Zebrafish ◽  
Gabaergic Neurotransmission ◽  
In Silico Study ◽  
Combretum Lanceolatum

Spinal loads and trunk muscles forces during level walking – A combined in vivo and in silico study on six subjects

2018 ◽  
Vol 70 ◽  
pp. 113-123 ◽  
Author(s):  
Rizwan Arshad ◽  
Lorenza Angelini ◽  
Thomas Zander ◽  
Francesca Di Puccio ◽  
Marwan El-Rich ◽  
...  
Keyword(s):  
In Silico ◽  
Trunk Muscles ◽  
Spinal Loads ◽  
Level Walking ◽  
In Silico Study

scholarly journals In Silico Investigation of Mitragynine and 7-Hydroxymitragynine Metabolism

2019 ◽  
Author(s):  
Taweetham Limpanuparb ◽  
Rattha Noorat ◽  
Yuthana Tantirungrotechai
Keyword(s):  
Gas Phase ◽  
In Silico ◽  
Metabolic Pathways ◽  
Experimental Studies ◽  
Medicinal Uses ◽  
Detection Techniques ◽  
Mass Spectrom ◽  
Gibbs Energies ◽  
In Silico Study

Abstract Objective: Mitragynine is the main active compound of Mitragyna speciose (Kratom in Thai). The understanding of mitragynine derivative metabolism in human body is required to develop effective detection techniques in case of drug abuse or establish an appropriate dosage in case of medicinal uses. This in silico study is based upon in vivo results in rat and human by Philipp et al. (J. Mass Spectrom., 2009, 44, 1249.) Results: The gas-phase structures of mitragynine, 7-hydroxymitragynine and their metabolites were obtained by quantum chemical method at B3LYP/6-311++G(d,p) level. Results in terms of standard Gibbs energies of reaction for all metabolic pathways are reported with solvation energy from SMD model. We found that 7-hydroxy substitution leads to changes in reactivity in comparison to mitragynine: position 17 is more reactive towards demethylation and conjugation to a glucuronide and position 9 is less reactive towards conjugation to a glucuronide. Despite the changes, position 9 is the most reactive for demethylation and position 17 is the most reactive for conjugation to a glucuronide for both mitragynine and 7-hydroxymitragynine. Our results suggest that 7-hydroxy substitution could lead to different metabolic pathways and raise an important question for further experimental studies of this more potent derivative.

scholarly journals In vivo and in silico study of allicin as a stroke prevention

2017 ◽  
Vol 2 (5) ◽  
pp. 204
Author(s):  
Alfryan Janardhana ◽  
Naufal M. Al Hasan ◽  
Edvin N. Prawira
Keyword(s):  
In Silico ◽  
Stroke Prevention ◽  
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 Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study

PLoS ONE ◽  
2020 ◽  
Vol 15 (9) ◽  
pp. e0238834
Author(s):  
Amanda Pâmela Santos Queiroz ◽  
Manolo Cleiton Costa Freitas ◽  
José Rogério A. Silva ◽  
Anderson Bentes Lima ◽  
Leila Sawada ◽  
...  
Keyword(s):  
In Silico ◽  
Antinociceptive Activity ◽  
In Silico Study ◽  
Cox 2
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