scholarly journals IN-SILICO STUDIES OF ANDROGRAPHOLIDE, WEDELOLACTONE AND FENUGREEKINE, AS POTENT ANTI-INFLAMMATORY MEDIATORS

2018 ◽  
Vol 7 (5) ◽  
Keyword(s):  
Inflammatory Mediators ◽  
In Silico ◽  
In Silico Studies ◽  
Anti Inflammatory

Design, synthesis, in-vitro, in-vivo and in-silico studies of pyrrolidine-2,5-dione derivatives as multitarget anti-inflammatory agents

2020 ◽  
Vol 186 ◽  
pp. 111863 ◽  
Author(s):  
Muhammad Saeed Jan ◽  
Sajjad Ahmad ◽  
Fida Hussain ◽  
Ashfaq Ahmad ◽  
Fawad Mahmood ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies ◽  
Anti Inflammatory

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.

Synthesis of novel halogenated triarylpyrazoles as selective COX-2 inhibitors: Anti-inflammatory activity, histopatholgical profile and in-silico studies

2020 ◽  
Vol 105 ◽  
pp. 104418
Author(s):  
Khaled R.A. Abdellatif ◽  
Eman K.A. Abdelall ◽  
Madlen B. Labib ◽  
Wael A.A. Fadaly ◽  
Taha H. Zidan
Keyword(s):  
In Silico ◽  
Inflammatory Activity ◽  
In Silico Studies ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Cox 2 Inhibitors

Natural Products with tandem Anti-inflammatory, Immunomodulatory and Anti-SARS-CoV/2 effects: A Drug Discovery Perspective against SARS-CoV-2

2021 ◽  
Vol 28 ◽  
Author(s):  
Luana N. O. Leal da Cunha ◽  
Tiago Tizziani ◽  
Gabriella B. Souza ◽  
Monalisa A. Moreira ◽  
José S. S. Neto ◽  
...  
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
In Silico ◽  
Biological Activities ◽  
Cysteine Proteases ◽  
Drug Candidate ◽  
Plant Metabolites ◽  
Drug Candidates ◽  
In Silico Studies ◽  
Anti Inflammatory

Background: COVID-19 is still causing victims with long-term health consequences, mass deaths, and collapsing healthcare systems around the world. The disease has no efficient drugs. However, previous studies revealed that SARS-CoV-2 and SARS-CoV have 96% and 86.5% similarities in cysteine proteases (3CLpro) and papain-like protease (PLpro) sequences, respectively. This resemblance could be significant in the search for drug candidates with antiviral effects against SARS-CoV-2. Objective: This paper is a compilation of natural products that inhibit SARS-CoV 3CLpro and PLpro and, concomitantly, reduce inflammation and/or modulate the immune system as a perspective strategy for COVID-19 drug discovery. It also presents in silico studies performed on these selected natural products using SARS-CoV-2 3CLpro and PLpro as targets to propose a list of hit compounds. Method: The plant metabolites were selected in the literature based on their biological activities on SARS-CoV proteins, inflammatory mediators, and immune response. The consensus docking analysis was performed using four different packages. Results: Seventy-nine compounds reported in the literature with inhibitory effects on SARS-CoV proteins were reported as anti-inflammatory agents. Fourteen of them showed in previous studies immunomodulatory effects. Five and six of these compounds showed significant in silico consensus as drug candidates that can inhibit PLpro and 3CLpro, respectively. Our findings corroborated recent results reported on anti-SARS-CoV-2 in the literature. Conclusion: This study revealed that amentoflavone, rubranoside B, savinin, psoralidin, hirsutenone, and papyriflavonol A are good drug candidate for the search of antibiotics against COVID-19.

Structure Modifications of Pinostrobin from Temu Kunci (Boesenbergia pandurata ROXB. SCHLECHT) and Their Analgesic Activity Based on in Silico Studies

2021 ◽  
pp. 2089-2094
Author(s):  
Andy Suryadi ◽  
Siswandono Siswodihardjo ◽  
Tri Widiandani ◽  
Retno Widyowati
Keyword(s):  
Analgesic Activity ◽  
In Silico ◽  
Spectrophotometric Analysis ◽  
Acyl Chloride ◽  
In Silico Studies ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Analgesic Activities ◽  
Derivatives Of

Temu kunci (Boesenbergia pandurata ROXB. SCHLECHT) is one of Indonesia medicinal plants which contains essential oils and flavonoids and it has interesting pharmacological activities, such as antifungal, antibacterial, antioxidant, anti-inflammatory and anti-cancer. It also contains pinostrobin which potent as anti-inflammatory and analgesic activities through inhibition of COX-2 enzymes. This research was to obtain pinostrobin derivatives of acylation reactions between pinostrobin and acyl chloride derivatives. The structure modifications of pinostrobin were obtained by Schotten-Baumann method through nucleophilic substitution reactions between pinostrobin and acyl chloride derivatives. Their structure had analyzed using the spectrophotometric analysis (NMR, IR, and GC/MS). The investigation of structure modifications of pinostrobin (1) from this plant has demonstrated the presence of pinostrobin acetate (2) and new pinostrobin propionate (3). The 2 and 3 are derivatives of pinostrobin that can be synthesized using the Schotten-Baumann method to yield 84.3% and 73.9%, respectively. The results of in silico study between pinostrobin and pinostrobin acyl derivatives on the COX-2 receptor with a PDB code: 1PXX showed that pinostrobin RS value was -87.18kcal/mol, while pinostrobin propionate had a RS value of -98.61 kcal/mol. It can be predicted that the pinostrobin acyl derivative has greater analgesic activity than pinostrobin, so it is feasible to be developed and carried out research on its analgesic activity in vivo.

Essential oil from Galls formed on leaves of Pistacia atlantica Desf.: New in-vitro and in-silico studies of anti-inflammatory activities

2022 ◽  
Vol 144 ◽  
pp. 464-470
Author(s):  
Sifi Ibrahim ◽  
Yousfi Mohamed ◽  
Benarous Khedidja ◽  
Dzoyem Jean Paul ◽  
Eloff Jacobus Nicolaas
Keyword(s):  
Essential Oil ◽  
In Silico ◽  
Pistacia Atlantica ◽  
In Silico Studies ◽  
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.

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