Synthesis of novel 2-pyrazoline analogues with potent anti-inflammatory effect mediated by inhibition of phospholipase A2: Crystallographic, in silico docking and QSAR analysis

2017 ◽  
Vol 27 (16) ◽  
pp. 3806-3811 ◽  
Author(s):  
Devirammanahalli Mahadevaswamy Lokeshwari ◽  
Dileep Kumar Achutha ◽  
Bharath Srinivasan ◽  
Naveen Shivalingegowda ◽  
Lokanath Neratur Krishnappagowda ◽  
...  
Keyword(s):  
Phospholipase A2 ◽  
In Silico ◽  
Qsar Analysis ◽  
In Silico Docking ◽  
Anti Inflammatory ◽  
Inflammatory Effect

scholarly journals SYNTHESIS, INSILICO DOCKING AND ADMET STUDIES OF ARYL ACETIC ACID DERIVATIVES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-2 INHIBITORS

2017 ◽  
Vol 10 (4) ◽  
pp. 68
Author(s):  
Abirami Kandhaswamy ◽  
Saravanan Rangan ◽  
Irshad Ahmed ◽  
Ks Meena Mohan
Keyword(s):  
Liquid Chromatography ◽  
In Silico ◽  
Glycidyl Ether ◽  
High Yield ◽  
Discovery Studio ◽  
In Silico Docking ◽  
Prostaglandin Endoperoxide ◽  
In Silico Studies ◽  
Anti Inflammatory ◽  
Endoperoxide H Synthase

Objectives: To study the inhibition of prostaglandin endoperoxide H synthase-2 (PHSH-2) for arylacetic acid derivatives. Methods: This study was performed to evaluate the anti-inflammatory activity of the synthesized arylacetic acid erivatives through molecular docking via Discovery Studio 4.0 and Schrodinger Software. ADMET study was conducted to find the assessment on genotoxicology.Results: The synthesized arylacetic acid derivatives were confirmed by nuclear magnetic resonance, liquid chromatography-mass spectrometry, and purity by high-performance liquid chromatography. The synthetic pathway is economical, industrial scalability and is achieved with high yield and purity. The in silico studies identified the active pocket and compared with the standard drug.Conclusion: Results from this work conclude that the arylacetic acid derivatives have very good inhibition and very low binding energy toward the active pocket, hence can be considered as good inhibitors of PHSH-2 on comparison with iodosuprofen. The compounds qualified Lipinski rule of five and the ADMET results were non-mutagenic and non-carcinogenic.Keywords: Arylacetic acid, 1 phenyl glycidyl ether protein, ADMET, In silico docking, Anti-inflammatory.

Anti-inflammatory and In Silico Docking Studies of Heterophragma adenophyllum Seem Stem Constituents

Inflammation ◽  
2020 ◽  
Author(s):  
Tareq Abu-Izneid ◽  
Zafar Ali Shah ◽  
Abdur Rauf ◽  
Abdul Wadood ◽  
Saud Bawazeer ◽  
...  
Keyword(s):  
In Silico ◽  
Docking Studies ◽  
In Silico Docking ◽  
Anti Inflammatory

Synthesis, in silico docking experiments of new 2-pyrrolidinone derivatives and study of their anti-inflammatory activity

2011 ◽  
Vol 19 (9) ◽  
pp. 2888-2902 ◽  
Author(s):  
Panagiota Moutevelis-Minakakis ◽  
Eleni Papavassilopoulou ◽  
George Michas ◽  
Kalliopi Georgikopoulou ◽  
Maria-Eleni Ragoussi ◽  
...  
Keyword(s):  
In Silico ◽  
Inflammatory Activity ◽  
In Silico Docking ◽  
Anti Inflammatory

scholarly journals Cyclooxygenase-2 Inhibitory Compounds from the Leaves of Glycosmis pentaphylla (Retz.) A. DC.: Chemical and in silico Studies

2019 ◽  
Vol 31 (6) ◽  
pp. 1260-1264
Author(s):  
MAHFUZA AFROZ SOMA ◽  
MOHAMMAD FIROZ KHAN ◽  
FAIZA TAHIA ◽  
MD. ABDULLAH AL-MANSUR ◽  
MOHAMMAD SHARIFUR RAHMAN ◽  
...  
Keyword(s):  
In Silico ◽  
Spectroscopic Studies ◽  
Docking Studies ◽  
Phytochemical Analysis ◽  
In Silico Docking ◽  
Analgesic Effects ◽  
Inhibitory Compounds ◽  
In Silico Studies ◽  
Cox 2 ◽  
Anti Inflammatory

Glycosmis pentaphylla is traditionally used for treating many diseases in Bangladesh. Anti-inflammatory and analgesic effects of Glycosmis pentaphylla have been reported prominently but no bioactive element has been identified so far. In order to explore its analgesic and antiinflammatory compound(s), phytochemical analysis was conducted. Nine compounds were isolated from the methanol extract of leaves of Glycosmis pentaphylla whose structures were solved as arborinine (1), vanillic acid (2), 3-hydroxy-4-methoxybenzoic acid (3), benzoic acid (4), p-hydroxybenzoic acid (5), stigmasterol (6), β-amyrin (7), phytol (8) and 3α,16α-dihydroxyolean-12-ene (9) by spectroscopic studies, including high field 1H NMR analyses as well as co-TLC with authentic samples whenever possible. Among these, compounds 3 and 9 are the first report of their occurrence from G. pentaphylla. in silico docking studies of these metabolites with cyclooxygenase (COX)-2, an enzyme responsible for producing prostaglandins, were conducted. It was found that only arborinine and phytol can bind in the active site of COX-2, which might be considered as the major responsible moieties to cause analgesic and anti-inflammatory activities.

Molecular and in silico evidences explain the anti-inflammatory effect of Trachyspermum ammi essential oil in lipopolysaccharide induced macrophages

2020 ◽  
Vol 96 ◽  
pp. 138-145
Author(s):  
Ashutosh Bahuguna ◽  
Srinivasan Ramalingam ◽  
Aruna Arumugam ◽  
Devarajan Natarajan ◽  
Myunghee Kim
Keyword(s):  
Essential Oil ◽  
In Silico ◽  
Trachyspermum Ammi ◽  
Anti Inflammatory ◽  
Inflammatory Effect

scholarly journals Acetone extract from Streptoverticillium sp., a bacterium isolated from Brazilian Cerrado soil, induces anti-inflammatory activity in mice

2013 ◽  
Vol 85 (2) ◽  
pp. 595-603 ◽  
Author(s):  
RODRIGO B. DA CRUZ ◽  
PABLINNY M. GALDINO ◽  
KARLLA G.B.D. PENNA ◽  
KAREN HOFFMANN ◽  
ELSON A. COSTA ◽  
...  
Keyword(s):  
Phospholipase A2 ◽  
Significant Inhibition ◽  
Inflammatory Activity ◽  
Tail Flick ◽  
Tail Flick Test ◽  
Cerrado Vegetation ◽  
Inflammatory Models ◽  
Anti Inflammatory ◽  
Phospholipase A2 Activity ◽  
Inflammatory Effect

The Streptoverticillium sp. Z1 is an actinomycete isolated from the soil under Cerrado vegetation, the extract of this strain was investigated in nociceptive and inflammatory models. The Streptoverticillium extract (ExS) 50 and 100 mg/kg (s.c.) produced a significant inhibition of acetic acid-induced abdominal writhings thereby demonstrating an anti-nociceptive effect. In the tail flick test the ExS (s.c.) was inactive. This result implited that ExS does not contain opioid-like compounds with central analgesic properties. In the inflammatory models, ExS 100 and 200 mg/kg (s.c.) were able to inhibit the croton oil-induced ear edema and, ExS 200 and 500 mg/kg (s.c.) inhibited the leukocyte migration on the carrageenan-induced peritonitis. The phospholipase A2 enzymatic assay showed that the anti-inflammatory activity of ExS was not due to direct effect on phospholipase A2 activity. These data suggest that Streptoverticillium sp. produces metabolites with anti-inflammatory effect and that these metabolites are unable to directly inhibit phospholipase A2 enzyme.

scholarly journals In vitro anti-inflammatory resorcinol derivatives and their in silico analysis

2020 ◽  
Vol 12 (3) ◽  
Author(s):  
Rahen Mahmuda ◽  
Tran Quang De ◽  
Negar Sultana Shoshi ◽  
Khadija Akhter Poly ◽  
Pranoy Saha ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Hydroxyl Groups ◽  
Binding Modes ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Lead Generation ◽  
Anti Inflammatory ◽  
Dose Dependent

Resorcinol with its two hydroxyl groups was derivatized in laboratory to observe the anti-inflammatory potential in vitro. Subsequently in silico docking analysis was done for observing the binding modes in cyclooxygenase enzyme to have idea about the subsequent possible developments. At the doses of 200 mg/ml and 400 mg/ml. the compounds showed the anti-inflammatory property, where 02 offered dose dependent 51% and 70% of inhibition of heat induced hemolysis respectively. The scaffold thus poses as an interesting pharmacophore suitable for lead generation for the inflammatory disorders.

scholarly journals Systematic Analysis of Compounds Present in Ocimum Tenuiflorum (Tulsi) Regarding its Anti-Inflammatory Properties Using In-Silico Techniques

2021 ◽  
Vol 1 (3) ◽  
Author(s):  
Jinay Patel ◽  
Sonia Arora
Keyword(s):  
In Silico ◽  
Literature Search ◽  
Data Bank ◽  
Docking Studies ◽  
Systematic Analysis ◽  
Discovery Studio ◽  
In Silico Docking ◽  
Chemical Structures ◽  
Ocimum Tenuiflorum ◽  
Anti Inflammatory

The objective of this study was to gather data, create a database of the compounds present in Ocimum tenuiflorum (O. tenuiflorum), and gather related literature on the compounds found. A thor-ough literature search was performed to gather in-formation on compounds present in O. tenuiflorum, including chemical structures, relative abundance, presence in different plant parts, and availability from chemical supply vendors. The compounds’ chemical structures were refined using Discovery Studio Visualizer and Chimera software for future in-silico docking studies. The structures with cleaned structural geometry were obtained through D.S. Vis-ualizer for docking in the future. From the literature search of previously presented articles, it was found that methyl eugenol had the greatest percent com-position in O. tenuiflorum. After searching the Pro-tein Data Bank, COX-1, COX-2, and NF Kappa B were found to be the main protein targets of O. ten-uiflorum compounds in the arachidonic acid inflamematory pathway. Thus, the anti-inflammatory proper-ties of O. tenuiflorum have been analyzed in this ar-ticle for future in silico docking.

scholarly journals Synthesis, Characterization, In-Silico Docking Study and In-Vitro AntiInflammatory Activities of Novel Chalcone Derivatives

2021 ◽  
Vol 3 (2) ◽  
pp. 1-6
Author(s):  
R Bharathi ◽  
◽  
N Santhi ◽  
Keyword(s):  
In Silico ◽  
Aromatic Aldehydes ◽  
Docking Study ◽  
Docking Studies ◽  
In Silico Docking ◽  
Therapeutic Drugs ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Important Activity

A series of chalcones were synthesised by condensation of appropriate acetophenones with appropriate aromatic aldehydes, and their anti-inflammatory activities were investigated. In comparison to standard drugs, some have been found to have important activity. In silico docking, tests on chalcones were shown to be more selective to COX-2. Further anti-inflammatory results were supported by docking studies with COX-2. The results from the anti-inflammatory and docking indicate that the synthesised compounds 3b, 3g and 3h can be seen as therapeutic drugs.

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