scholarly journals In silico docking studies and in vitro xanthine oxidase inhibitory activity of commercially available terpenoids

2012 ◽  
Vol 2 (5) ◽  
Author(s):  
MUTHUSWAMY UMAMAHESWARI ◽  
Preetha Prabhu ◽  
KUPPUSAMY ASOKKUMAR ◽  
THIRUMALAISAMY SIVASHANMUGAM ◽  
Varadharajan Subhadradevi ◽  
...  
Keyword(s):  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Docking Studies ◽  
In Silico Docking

Novel Spiro/non-Spiro Pyranopyrazoles: Eco-Friendly Synthesis, In-vitro Anticancer Activity, DNA Binding, and In-silico Docking Studies

2019 ◽  
Vol 15 (2) ◽  
pp. 257-267 ◽  
Author(s):  
Paritosh Shukla ◽  
Ashok Sharma ◽  
Leena Fageria ◽  
Rajdeep Chowdhury
Keyword(s):  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Docking Studies ◽  
Bioactive Molecules ◽  
Microwave Assisted Synthesis ◽  
Binding Affinities ◽  
In Silico Docking

Background: Cancer being a deadly disease, many reports of new chemical entities are available. Pyranopyrazole (PPZ) compounds have also been disclosed as bioactive molecules but mainly as antimicrobial agents. Based on one previous report and our interest in anticancer drug design, we decided to explore PPZs as anticancer agents. To the best of our knowledge, we found that a comprehensive study, involving synthesis, in-vitro biological activity determination, exploration of the mechanism of inhibition and finally in-silico docking studies, was missing in earlier reports. This is what the present study intends to accomplish. Methods: Ten spiro and eleven non-spiro PPZ molecules were synthesized by environment-friendly multicomponent reaction (MCR) strategy. After subjecting each of the newly synthesized molecules to Hep3b hepatocellular carcinoma cell lines assay, we selectively measured the Optical Density (OD) of the most active ones. Then, the compound exhibiting the best activity was docked against human CHK- 1 protein to get an insight into the binding affinities and a quick structure activity relationship (SAR) of the PPZs. Results: The two series of spiro and non-spiro PPZs were easily synthesized in high yields using microwave assisted synthesis and other methods. Among the synthesized compounds, most compounds showed moderate to good anticancer activity against the MTT assay. After performing the absorbance studies we found that the non-spiro molecules showed better apoptosis results and appeared to bind to DNA causing disruption in their structures. Finally, the docking results of compound 5h (having N,Ndimethylamino substituted moiety) clearly showed good binding affinities as predicted by our experimental findings. Conclusion: The paper describes a comprehensive synthesis, in-vitro and docking studies done on new PPZs. The newly synthesized series of spiro and non-spiro PPZs were found to possess antineoplasmic activity as evinced by the studies on hep3b cells. Also, the UV visible absorbance study gave clues to the possible binding of these molecules to the DNA. Docking studies corroborated well with the experimental results. Thus, these new molecules appear to be potential anticancer agents, but further studies are required to substantiate and elaborate on these findings.

scholarly journals Oleuropein modulates over-proliferation of keratinocytes in mice with imiquimodmediated psoriasis and inhibits differentiation of TH17 cells through the JAK3/STAT3 axis

2020 ◽  
Author(s):  
Quan Shi ◽  
Qi He ◽  
Weiming Chen ◽  
Jianwen Long ◽  
Bo Zhang
Keyword(s):  
T Cells ◽  
In Silico ◽  
Th17 Cells ◽  
Skin Lesions ◽  
Docking Studies ◽  
Inflammatory Disorder ◽  
T Helper 17 ◽  
In Silico Docking

IntroductionOleuropein (OLP) is polyphenol obtained from olive oil; it is proved in Chinese traditional medicine for its use in disorders including autoimmune and inflammatory disorders. Psoriasis (PSR) is an autoimmune and inflammatory disorder triggered by T-helper-17 (Th17) cells.Material and methodsWe developed an imiquimod (IMQ)-mediated PSR model in mice to study the anti-inflammatory role of OLP in psoriasis. The mice were given 50 mg/kg and 100 mg/kg dose of OLP. Histology was done to assess the inflammation of lesions. Western blot analysis was done for JAK3/STAT3 in isolated T cells, expression of RORgt was done by RT-PCR. The In silico molecular docking studies were done for interaction of OLP with target protein STAT3 and JAK3.ResultsTreatment of OLP attenuated proliferation in IMQ-mediated keratinocytes, improved infiltration of CD3+ cells in the skin lesions and in CD4+ and CD8+ T cells and also ameliorated the levels of cytokines. In in vitro studies in isolated T cells, OLP blocked the differentiation of Th17 cells and also the levels of IL-17 and the JAK3/STAT3 pathway. The in silico docking showed that OLP had potential binding affinity with JAK3 and STAT3 which was parallel to in vivo and in vitro findings.ConclusionsOLP ameliorates psoriasis skin lesions by blocking Th17-mediated inflammation. OLP may be an interesting molecule for treating autoimmunity in psoriasis.

Xanthine oxidase inhibitory activity of nicotino/isonicotinohydrazides: A systematic approach from in vitro , in silico to in vivo studies

2017 ◽  
Vol 25 (8) ◽  
pp. 2351-2371 ◽  
Author(s):  
Humaira Zafar ◽  
Muhammad Hayat ◽  
Sumayya Saied ◽  
Momin Khan ◽  
Uzma Salar ◽  
...  
Keyword(s):  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Systematic Approach ◽  
In Vivo Studies

scholarly journals Synthesis, in vitro Antimicrobial Evaluation, Molecular Docking Studies and ADME Prediction of Furan-2-yl-Morpholinophenylpyrimidine Derivatives

2021 ◽  
Vol 33 (5) ◽  
pp. 1090-1098
Author(s):  
M.R. Ezhilarasi ◽  
A.B. Senthieel Khumar ◽  
P. Elavarasan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
In Silico Docking ◽  
E Coli ◽  
Biological Studies ◽  
Antimicrobial Evaluation ◽  
Microbial Strains ◽  
In Silico Molecular Docking

A new series of novel 4-(furan-2-yl)-6-(4-morpholinophenyl)pyrimidine-amines (4a-c) were synthesized and characterized by elemental analysis and spectral analysis like IR, 1D 1H & 13C NMR. The synthesized compounds 4a-c were evaluated for their biological studies. The zone of inhibitions were examined for synthesized compounds 4a-c besides the identical set of microbial strains, especially that compound 4a against S. aureus, S. pyogenes, E. coli, compound 4b against P. aeruginosa has excellent antibacterial activity. Compound 4c shows good inhibition against C. albicans. Also in silico molecular docking and ADME predictions were carried for all the compounds. The docking studies were examined by two different proteins like 1UAG protein and 1OQA protein. in silico docking provides of the compounds have good docking score compared with the standard. In the ADME predictions all the compounds were met criteria. The synthesized compounds all of them obeyed the drug-likeness properties.

scholarly journals MCF-7 Human Breast Adenocarcinoma Anticancer and Antimicrobial, in silico Docking and ADME Prediction Studies of Furan Moiety Containing Substituted 2-Aminopyrimidine Derivatives

2021 ◽  
Vol 33 (7) ◽  
pp. 1504-1512
Author(s):  
Manju Mathew ◽  
Muthuvel Ramanathan Ezhilarasi
Keyword(s):  
In Silico ◽  
Antimicrobial Activities ◽  
Docking Studies ◽  
Breast Adenocarcinoma ◽  
Bacterial Strains ◽  
In Silico Docking ◽  
In Silico Studies ◽  
Furan Moiety ◽  
Different Strains

A series of 4(5-(4-chlorophenyl)furan-2-yl)-6-phenylpyrimidin-2-amine derivatives (5a-h) were synthesized from 2-(4-chlorophenyl)-5-styrylfuran (3a-h) with guanidine nitrate in absolute ethanol under conventional method and evaluated for their in vitro anticancer, antimicrobial activities and in silico studies. The chemical structure of the furan moiety containing substituted amino pyrimidine derivatives (5a-h) were elucidated from spectroscopic analysis like infrared, 1H & 13C NMR spectral data and CHN analysis. in silico docking studies were predicted for the synthesized compounds (5a-h) using bacterial protein 1UAG and in silico ADME predictions were also carried for the synthesized compounds (5a-h). The in vitro anticancer study was carried the compound 5b by MMT assay. Compound 5b shows the LC50 value of 120.15 ± 0.003 μg/mL. in vitro Antimicrobial activities were screened for the compounds (5a-h) using different strains. Compound 5h has electron withdrawing group in benzene ring substituted in the para position showed good antimicrobial activity against all the bacterial strains and fungal strains. in silico studies, compound 5h shows excellent docking score (-9.7 kcal/mol) compared with ciprofloxacin (-7.8 kcal/mol).

Anti-gout arthritic activities of Ethanolic and Aqueous leaf extracts of Cadaba fruticosa- An In vitro and In silico studies

2021 ◽  
pp. 2587-2592
Author(s):  
Karthikeyan Sekar ◽  
Rajeswary Hari ◽  
P. Ramya ◽  
N. Pusphavalli ◽  
R. Savitha
Keyword(s):  
Matrix Metalloproteinase ◽  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Protein Denaturation ◽  
Gouty Arthritis ◽  
Joint Destruction ◽  
Leaf Extracts ◽  
In Silico Studies

In the present investigation an attempt was made to evaluate the in vitro and in silico anti-gout arthritic activity of ethanolic (EECF) and aqueous extracts (AECF) of leaves of Cadaba fruticosa. The in vitro anti-gout arthritic activity of EECF and AECF was evaluated in terms of their inhibitory potential of xanthine oxidase, proteinase enzymes as well as protein denaturation and membrane stabilization using standard protocols. For the analysis of in silico anti-gout arthritic activity, molecular docking was performed for the GC–Ms derived 15 phyto constituents using patch dock server to find a suitable antagonistic ligand for the enzymes cyclooxygenase I and matrix metalloproteinase IV since they are the key enzymes responsible for pain and degenerative changes. Among the EECF and AECF extracts the EECF extract exhibited higher inhibitory activity of the xanthine oxidase and proteinase enzyme. At the concentrations of 800 and 1000μg/ml the observed inhibitory activity was almost similar to the positive drug Allopurinol and Acetyl salicylic acid. Based on the docking score and activation energy the two phyto constituents Quercetin and Cadabicinediacetate inhibited the enzymes cyclooxygenase I and matrix metalloproteinase IV and serves as a better antagonistic ligand to suppress the pain and joint destruction. It may be concluded that the leaves of Cadaba fruticosa may further developed into a effective drug for the management of gouty arthritis due to its multi targeted inhibitory activity of several inflammatory mediators.

Bioactivity guided extraction of PDHC [3,3’-(propane-2,2-diyl)bis(3,4,5,6,7,8- hexahydro-1h-isochromene)]: A Novel antibacterial compound from an ornamental plant Polyalthia longifolia

2021 ◽  
pp. 2101-2107
Author(s):  
Gayathri Segaran ◽  
Lokesh Ravi ◽  
Mythili Sathiavelu
Keyword(s):  
Antibacterial Activity ◽  
In Silico ◽  
Antibacterial Effect ◽  
Docking Studies ◽  
Trna Synthetase ◽  
Resistant Bacteria ◽  
In Silico Docking ◽  
Antibacterial Assay ◽  
Polyalthia Longifolia

Objective: The objective of the study was to determine and compare the antibacterial effect of different ornamental plants and to isolate the effective bioactive compound with antibacterial activity from Polyalthia longifolia. Methods: Petroleum ether and methanol extracts of Bougainvillea glabra, Polyalthia longifolia, Ixora coccinea Linn. ,Plumeria rubra and Euphorbia milli leaves were investigated for antimicrobial activity by performing agar well difusion method. The plant extract with the highest antibacterial activity was selected and further used for the isolation of antibacterial compounds. In silico docking studies and in vitro antibacterial assay was performed to analyze the biological activity of pure compound. Results: The highest antibacterial activity was found in the pet ether of Polyalthia longifolia against all the tested bacterial strains and the extract was further selected for compound separation. A novel compound 3,3’-(propane-2,2-diyl)bis(3,4,5,6,7,8-hexahydro-1H-isochromene) (PHDC) with a molecular weight of 316.35 g/mol and molecular formula C21H32O2 was identified from Polyalthia longifolia by using spectroscopic studies. In the in vitro antibacterial assay, PHDC demonstrated significant antibacterial showed against Protease mirabilis. In silico docking studies revealed that PHDC showed antibacterial activity by inhibiting tRNA Synthetase (IleRS). PHDC exhibited the lowest binding energy of - 8.7Kcal/Mol for Isoleucyl tRNA Synthetase (IleRS), the protein responsible for protein synthesis. Conclusion: The emergence of multiple antibiotics resistant microbes has become huge nowadays and the infections caused by these resistant microbes cannot be treated with antibiotics. PHDC is a novel compound extracted from Polyalthia longifolia showed significant antibacterial effect and we suggest that the compound can be further used as lead molecules to overcome the infections caused by antibiotic resistant bacteria.

scholarly journals IN VITRO AND IN SILICO EVALUATION OF XANTHINE OXIDASE INHIBITORY ACTIVITY OF QUERCETIN CONTAINED IN SONCHUS ARVENSIS LEAF EXTRACT

2017 ◽  
Vol 10 (14) ◽  
pp. 50
Author(s):  
Rini Hendriani ◽  
Nursamsiar Nursamsiar ◽  
Ami Tjitraresmi
Keyword(s):  
Free Energy ◽  
Xanthine Oxidase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Leaf Extract ◽  
Binding Free Energy ◽  
Uv Spectrophotometry ◽  
Docking Simulations ◽  
Oxidase Enzyme

Objective: The aim of the present study was to examine the inhibiting effects of quercetin contained in Sonchusarvensis leaf extract on the activity of xanthine oxidase, an essential enzyme for uric acid synthesis.Methods: Activity test was conducted in vitro by measuring the activity of xanthine oxidase using UV spectrophotometry and in silico by determining the interaction of quercetin and allopurinol (as comparation drug) with xanthine oxidase enzyme in terms of hydrogen bonds and binding free energy. Docking simulations were performed by Autodock4.2 package.Results: The active fraction, using the solvent n-hexane, ethyl acetate and water, tested the inhibitory activity of the xanthine oxidase enzyme in vitro obtained respectively IC50 of 263.19, 16.20 and 141.80 μg/ml. Isolates with highest activity identified as quercetin. The xanthine oxidase enzyme inhibitory activity insilico by molecular docking showed quercetin has free energy binding ˗7.71 kcal/mol, more negative than that of allopurinol ˗5.63 kcal/mol.Conclusion: This shows the affinity of quercetin stronger than that of allopurinol; so that it can be predicted that quercetin was more potential to inhibit xanthine oxidase enzyme activity. Thus the extract of the S. arvensis leaves containing the active compound quercetin was a potential use as antihyperuricemia.  

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