scholarly journals In vitro Evaluation of the Anti-inflammatory Effects of Thymoquinone in Osteoarthritis and in silico Analysis of Inter-Related Pathways in Age-Related Degenerative Diseases

2020 ◽  
Vol 8 ◽  
Author(s):  
Gauthaman Kalamegam ◽  
Saadiah M. Alfakeeh ◽  
Afnan Omar Bahmaid ◽  
Etimad A. AlHuwait ◽  
Mamdouh A. Gari ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Degenerative Diseases ◽  
In Vitro Evaluation ◽  
Age Related ◽  
Anti Inflammatory ◽  
Silico Analysis

Investigation of indole functionalized pyrazoles and oxadiazoles as anti-inflammatory agents: synthesis, in-vivo, in-vitro and in-silico analysis

2021 ◽  
pp. 105068
Author(s):  
Devendra Kumar ◽  
Ravi Ranjan Kumar ◽  
Shelly Pathania ◽  
Pankaj Kumar Singh ◽  
Sourav Kalra ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Anti Inflammatory ◽  
Silico Analysis

scholarly journals In Silico Analysis of Laccifer Lacca as a Potential Therapeutic Agent for Cervical, Breast and Lung Cancers

2021 ◽  
Vol 11 (3) ◽  
pp. 79-85
Author(s):  
Ashish Kumar ◽  
Neeraj Kumar ◽  
Balwan Singh
Keyword(s):  
Nitric Oxide ◽  
Molecular Docking ◽  
In Silico ◽  
A549 Cells ◽  
In Silico Analysis ◽  
Wide Range ◽  
Anticancer Therapeutics ◽  
Anti Inflammatory ◽  
Silico Analysis

Laccifer lacca has generally been used as pigmenting, coloring agent and dying in chemical industry. Although, it has wide range of industrial applications, but inappropriately, due to lesser availability of data, it has been ignored. Keeping in mind, the wide application of Laccifer lacca, we tried to report the in-silico anti-cancer effects. The experimental techniques used to determine the structure was X-RAY diffraction. The reported resolution of this entry is 2.80 Å. Percentile scores (ranging between 0-100) for global authentication metrics of the record. In silico have a good pool to explore various parameters in molecular docking. We have performed in silico analysis of the active components of Laccifer lacca against the cervical, breast and lung cancer proteins and also found that lac extract enhances the production of anti-inflammatory markers and the increase is significant when compared to the standard vinblastine. It has been demonstrated by Lala and colleagues that a short lived molecule nitric oxide can result in the progression of human tumours. Therefore, the prominent antioxidant activity of phytochemical that can act as inhibitors of nitric oxide production can act as anticancer therapeutics. Both methanolic and aqueous extract shows significant anticancer effect on the hela, MCF-7 & A549 cells suggesting them as potential anticancer therapeutics for future. Keywords: Laccifer lacca, In-vitro & In-silico analysis, Carcinogenesis, Anti-inflammatory, Molecular Docking.

scholarly journals VIRTUAL SCREENING OF STILBENE ANALOGUE AND INSILICO, IN VITRO ANTIPROTOZOAL EVALUATION OF LEAD MOLECULES

2017 ◽  
pp. 97-99
Author(s):  
G. Lalasa ◽  
S. Vijayaraj ◽  
K. Thamizhvanan ◽  
K. Chaithanyaveena
Keyword(s):  
Virtual Screening ◽  
In Silico ◽  
In Silico Analysis ◽  
Binding Energies ◽  
Antiprotozoal Activity ◽  
In Vitro Evaluation ◽  
Stilbene Analogues ◽  
Silico Analysis ◽  
Arginase I

Objective: The objective of present study is the virtual screening of stilbene analogues followed by the in silico and in vitro evaluation for its anti protozoal activity.Methods: The method of virtual screening selected is the structure-based virtual screening using ChEMBL database. The in silico analysis was performed using auto dock tools 4.2. The docking was performed using 1T5F (Arginase I-OH complex) as the binding proteins which are drawn from the protein data bank.Results: The stilbene analogues from virtual screening are allowed to dock with the proteins the binding energies and docking positions were determined using auto dock tools 4.2. The in vitro evaluation of anti protozoal activity was performed.Conclusion: The stilbene analogues are capable of producing the antiprotozoal activity.

scholarly journals A Report on Multi-Target Anti-Inflammatory Properties of Phytoconstituents from Monochoria hastata (Family: Pontederiaceae)

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7397
Author(s):  
Md Mazedul Haq ◽  
Md Arifur Rahman Chowdhury ◽  
Hilal Tayara ◽  
Ibrahim Abdelbaky ◽  
Md Shariful Islam ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Control Group ◽  
Dependent Manner ◽  
In Vivo Experiments ◽  
Microbial Infections ◽  
Anti Inflammatory ◽  
Silico Analysis

This study aims to investigate the potential analgesic properties of the crude extract of Monochoria hastata (MH) leaves using in vivo experiments and in silico analysis. The extract, in a dose-dependent manner, exhibited a moderate analgesic property (~54% pain inhibition in acetic acid-induced writhing test), which is significant (** p < 0.001) as compared to the control group. The complex inflammatory mechanism involves diverse pathways and they are inter-connected. Therefore, multiple inflammatory modulator proteins were selected as the target for in silico analysis. Computational analysis suggests that all the selected targets had different degrees of interaction with the phytochemicals from the extract. Rutin (RU), protocatechuic acid (PA), vanillic acid (VA), and ferulic acid (FA) could regulate multiple targets with a robust efficiency. None of the compounds showed selectivity to Cyclooxygenase-2 (COX-2). However, regulation of COX and lipoxygenase (LOX) cascade by PA can reduce non-steroidal analgesic drugs (NSAIDs)-related side effects, including asthma. RU showed robust regulation of cytokine-mediated pathways like RAS/MAPK and PI3K/NF-kB by inhibition of EGFR and IKBα (IKK), which may prevent multi-organ failure due to cytokine storm in several microbial infections, for example, SARS-CoV-2. Further investigation, using in vivo and in vitro experiments, can be conducted to develop multi-target anti-inflammatory drugs using the isolated compounds from the extract.

In-Vitro and In-Silico Characterization of Xylose Reductase from Emericella nidulans

2019 ◽  
Vol 13 (2) ◽  
pp. 159-170 ◽  
Author(s):  
Vishal Ahuja ◽  
Aashima Sharma ◽  
Ranju Kumari Rathour ◽  
Vaishali Sharma ◽  
Nidhi Rana ◽  
...  
Keyword(s):  
Production Process ◽  
In Silico ◽  
Xylose Reductase ◽  
In Silico Analysis ◽  
Emericella Nidulans ◽  
Higher Temperature ◽  
In Silico Characterization ◽  
Silico Analysis

Background: Lignocellulosic residues generated by various anthropogenic activities can be a potential raw material for many commercial products such as biofuels, organic acids and nutraceuticals including xylitol. Xylitol is a low-calorie nutritive sweetener for diabetic patients. Microbial production of xylitol can be helpful in overcoming the drawbacks of traditional chemical production process and lowring cost of production. Objective: Designing efficient production process needs the characterization of required enzyme/s. Hence current work was focused on in-vitro and in-silico characterization of xylose reductase from Emericella nidulans. Methods: Xylose reductase from one of the hyper-producer isolates, Emericella nidulans Xlt-11 was used for in-vitro characterization. For in-silico characterization, XR sequence (Accession No: Q5BGA7) was used. Results: Xylose reductase from various microorganisms has been studied but the quest for better enzymes, their stability at higher temperature and pH still continues. Xylose reductase from Emericella nidulans Xlt-11 was found NADH dependent and utilizes xylose as its sole substrate for xylitol production. In comparison to whole cells, enzyme exhibited higher enzyme activity at lower cofactor concentration and could tolerate higher substrate concentration. Thermal deactivation profile showed that whole cell catalysts were more stable than enzyme at higher temperature. In-silico analysis of XR sequence from Emericella nidulans (Accession No: Q5BGA7) suggested that the structure was dominated by random coiling. Enzyme sequences have conserved active site with net negative charge and PI value in acidic pH range. Conclusion: Current investigation supported the enzyme’s specific application i.e. bioconversion of xylose to xylitol due to its higher selectivity. In-silico analysis may provide significant structural and physiological information for modifications and improved stability.

scholarly journals IN SILICO STUDY OF THE ANTIMICROBIAL PROFILE OF β-CITRONELLOL: POTENTIAL AS AN ANTIFUNGAL

2019 ◽  
Vol 16 (32) ◽  
pp. 894-898
Author(s):  
D. F. SILVA ◽  
H. D. NETO ◽  
M. D. L. FERREIRA ◽  
A. A. O. FILHO ◽  
E. O. LIMA
Keyword(s):  
In Silico ◽  
Fungal Infections ◽  
In Silico Analysis ◽  
Fungal Species ◽  
In Silico Study ◽  
Pass Online ◽  
Therapeutic Alternatives ◽  
Bioactivity Profile ◽  
Silico Analysis

β-citronellol (3,7-dimethyl-6-octen-1-ol) has been exhibiting a number of pharmacological effects that creates interest about its antimicrobial potential, since several substances of the monoterpene class have already demonstrated to possess activity in this profile. In addition, the emergence of fungal species resistant to current pharmacotherapy poses a serious challenge to health systems, making it necessary to search for new effective therapeutic alternatives to deal with this problem. In this study, the antimicrobial profile of β-citronellol was analyzed. The Prediction of Activity Spectra for Substances (PASS) online software was used to study the antimicrobial activity of the β-citronellol molecule by the use of in silico analysis. In contrast, an in vitro antifungal study of this monoterpene was carried out. For this purpose, the Minimum Inhibitory Concentration (MIC) was determined by the microdilution technique in 96-well plates in Saboraud Dextrose Broth/RPMI against sensitive strains of Candida albicans, and this assay was performed in duplicate. In the in silico analysis of the antimicrobial profile, it was revealed that the monoterpene β-citronellol had a diverse antimicrobial bioactivity profile. For the antifungal activity, it presented a percentage value with Pa: 58.4% (predominant) and its MIC of 128 μg/mL, which was equivalent for all strains tested. The in silico study of the β-citronellol molecule allowed us to consider that the monoterpenoid is very likely to be bioactive against agents that cause fungal infections.

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