scholarly journals In Silico Evaluation of Ibuprofen and Two Benzoylpropionic Acid Derivatives with Potential Anti-Inflammatory Activity

Molecules ◽  
2019 ◽  
Vol 24 (8) ◽  
pp. 1476 ◽  
Author(s):  
José A. H. M. Bittencourt ◽  
Moysés F. A. Neto ◽  
Pedro S. Lacerda ◽  
Renata C. V. S. Bittencourt ◽  
Rai C. Silva ◽  
...  
Keyword(s):  
Oral Bioavailability ◽  
In Silico ◽  
Potential Capacity ◽  
In Silico Study ◽  
Arylpropionic Acid ◽  
Anti Inflammatory ◽  
Group 2 ◽  
Reducing Costs ◽  
Control Compound ◽  
Molecular Components

Inflammation is a complex reaction involving cellular and molecular components and an unspecific response to a specific aggression. The use of scientific and technological innovations as a research tool combining multidisciplinary knowledge in informatics, biotechnology, chemistry and biology are essential for optimizing time and reducing costs in the drug design. Thus, the integration of these in silico techniques makes it possible to search for new anti-inflammatory drugs with better pharmacokinetic and toxicological profiles compared to commercially used drugs. This in silico study evaluated the anti-inflammatory potential of two benzoylpropionic acid derivatives (MBPA and DHBPA) using molecular docking and their thermodynamic profiles by molecular dynamics, in addition to predicting oral bioavailability, bioactivity and toxicity. In accordance to our predictions the derivatives proposed here had the potential capacity for COX-2 inhibition in the human and mice enzyme, due to containing similar interactions with the control compound (ibuprofen). Ibuprofen showed toxic predictions of hepatotoxicity (in human, mouse and rat; toxicophoric group 2-arylacetic or 3-arylpropionic acid) and irritation of the gastrointestinal tract (in human, mouse and rat; toxicophoric group alpha-substituted propionic acid or ester) confirming the literature data, as well as the efficiency of the DEREK 10.0.2 program. Moreover, the proposed compounds are predicted to have a good oral bioavailability profile and low toxicity (LD50 < 700 mg/kg) and safety when compared to the commercial compound. Therefore, future studies are necessary to confirm the anti-inflammatory potential of these compounds.

Activity Anti-Inflammatory and in silico Study of New Thiazolidinedione Derivatives

2014 ◽  
Vol 4 (14) ◽  
pp. 1739-1752
Author(s):  
Laudelina Magalhães ◽  
Iane Alves ◽  
Everaldo Santos ◽  
Vinícius Silva ◽  
Luiz Silva ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Study ◽  
Anti Inflammatory

scholarly journals In-silico Study of Molecular Properties, Bioactivity and Toxicity of 2-(Substituted benzylidene)succinic acids and Some Selected Anti-Inflammatory Drugs

2020 ◽  
pp. 353-359
Author(s):  
Madhavi Kuchana ◽  
Maneesha Pulavarthi ◽  
Sasikala Potthuri ◽  
Vyshnavi Manduri ◽  
Vijaya Durga Jaggarapu
Keyword(s):  
Ion Channel ◽  
Succinic Acid ◽  
Nuclear Receptor ◽  
In Silico ◽  
Enzyme Inhibitor ◽  
Molecular Properties ◽  
Renin Inhibitors ◽  
In Silico Study ◽  
Inflammatory Drugs ◽  
Anti Inflammatory

Succinic acid and its derivatives have many important uses, especially in pharmaceutical and polymer industry. The 2-(substituted benzylidene)succinic acids also known as substituted phenylitaconic acids are utilized in the synthesis of some lignans, lignanamides and renin inhibitors.  In view of this, the present in-silico study aimed to calculate the molecular properties, bioactivity score and toxicity of several benzylidenesuccinic acids as well as some selected anti-inflammatory drugs by computational methods.  The study revealed that all the compounds obeyed Lipinski’s rule of five, indicating drug likeness properties. The bioactivity data revealed that the 2-(substituted benzylidene)succinic acids were active as Nuclear receptor ligands, Enzyme inhibitors, GPCR ligands and Ion channel modulators. Among all, 2-(3,5-di-tert-butyl-4-hydroxybenzylidene)succinic acid was predicted as non-toxic with better in-silico molecular properties and bioactivity as Nuclear receptor ligand, Enzyme inhibitor, GPCR ligand, Ion channel modulator and Protease inhibitor compared to some of the predicted anti-inflammatory drugs.

scholarly journals In-silico molecular docking analysis of some plant derived molecules for anti-inflammatory inhibitory activity

2021 ◽  
pp. 22-27
Author(s):  
L. Thamaraiselvi ◽  
T. Selvankumar ◽  
E.G. Wesely ◽  
N. Vinod Kumar
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Novel Drugs ◽  
In Silico Study ◽  
Low Toxicity ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
In Silico Molecular Docking ◽  
Oxide Synthase

Herbs are essential resources for drug discovery. However, numerous challenges stand in front of the scientific community to discover novel drugs from herbs. To explore the validation behind the precious knowledge of traditional medicine, we focused on achieving virtual screening to detect the potential medicines from the herbs.  Five bioactive compounds from known anti-inflammatory medicinal plants were examined through molecular docking against  cyclooxygenase-2 (COX-2) and inducible Nitric Oxide Synthase (iNOS), using AutoDock 4.2. The docking of selected ligands with COX-2 showed the binding energy varying from -6.15 Kcal/mol to ‑11.24 Kcal/mol. The docking energies of identified ligands with iNOS were generated ranges from -3.85kcal/mol to -6.99 kcal/mol.  Among the tested ligands, it was noted that 6 urs-12-en-24-oic acid showed the best binding energy than other compounds with the lowest binding energy and highest binding affinity with both anti-inflammatory target proteins COX-2 and iNOS. The in silico study validates the potential phytochemical compound of the medicinal herb that contribute to anti-inflammatory activity with low toxicity and minimal side effects.

In vitro and in silico study of the biological activity of manganese(III) inverse-[9-MC-3]-metallacrowns and manganese(II) complexes with the anti-inflammatory drugs diclofenac or indomethacin

2018 ◽  
Vol 187 ◽  
pp. 41-55 ◽  
Author(s):  
George D. Geromichalos ◽  
Alketa Tarushi ◽  
Konstantinos Lafazanis ◽  
Anastasia A. Pantazaki ◽  
Dimitris P. Kessissoglou ◽  
...  
Keyword(s):  
Biological Activity ◽  
In Silico ◽  
In Silico Study ◽  
Inflammatory Drugs ◽  
Anti Inflammatory

scholarly journals In silico study: Assessment of the inhibition of cyclo-oxygenase 2 by ibuprofen by validating molecular docking and cardiovascular effects reported during the COVID 19 pandemic

2020 ◽  
Vol 11 (10) ◽  
pp. 232-239
Author(s):  
Hamza Nadjib Merad-boudia ◽  
Majda Dali-Sahi ◽  
Baya Guermouche ◽  
Nouria Dennoun-Medjati
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Drug Targets ◽  
3D Structure ◽  
Cardiovascular Effects ◽  
Crystallographic Structure ◽  
Discovery Studio ◽  
In Silico Study ◽  
Inflammatory Drugs ◽  
Anti Inflammatory

Introduction The Covid 19 pandemic has put the cardiovascular risk incurred when using nonsteroidal anti-inflammatory drugs at the heart of the discussion. Based on the information currently available, WHO does not recommend the use of ibuprofen. the objective is to evaluate the inhibition of cyclo-oxygenase 2 by ibuprofen by validating molecular docking. Method The crystallographic structure of ibuprofen bound to cyclooxygenase-2 was obtained from the Protein Data Bank (PDB) at a resolution <3.00 Å. The receiver was visualized using Discovery Studio Visualizer version 2.5.5. It was efficiently prepared using AutoDock / Vina software. The 3D structure of Ligand (Ibuprofen) was downloaded from the Drugbak database (https://www.drugbank.ca/): Accession number DB01050 Results Molecular docking was chosen as the first-line discrimination of the ibuprofen-COX2 intercation for the in silico study of putative competitors. The complex formed by Ibuprofen-COX 2 from the experimental model gives a docking score (Affinity: -7.3 (kcal / mol) with a mean square deviation of (RMSD = 23.884). Conclusion The evaluation of the inhibition of cyclo-oxygenase 2 by ibuprofen was validated by molecular docking. Cardiovascular effects already reported in patients treated with traditional non-steroidal anti-inflammatory drugs and coxibs have been observed in patients with COVID 19. Molecular docking becomes an essential step in drug discovery to explore other drug targets

Silicon containing ibuprofen derivatives with antioxidant and anti-inflammatory activities: An in vivo and in silico study

2017 ◽  
Vol 814 ◽  
pp. 18-27 ◽  
Author(s):  
David J. Pérez ◽  
M. Irene Díaz-Reval ◽  
Fernando Obledo-Benicio ◽  
Uzma I. Zakai ◽  
Zeferino Gómez-Sandoval ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Study ◽  
Anti Inflammatory

scholarly journals In Silico Study of Compounds Contained in Hemigraphis alternata Leaves against 5-LOX for Anti-Inflammatory

2021 ◽  
Vol 8 (1) ◽  
pp. 34
Author(s):  
Yeni Yeni ◽  
Rizky Rachmania ◽  
Mochamad D. Yanuar
Keyword(s):  
In Silico ◽  
Healing Process ◽  
Active Components ◽  
Lipoxygenase Inhibitors ◽  
In Silico Study ◽  
Anti Inflammatory ◽  
Self Protection

Inflammation is a self-protection response to begin the healing process. One of the anti-inflammatory targets worth developing is lipoxygenase inhibitors, which have been studied for several diseases, including severe airways disease. The aim of this study was to predict the affinity of 23 compounds that contained in Hemigraphis alternata leaves against 5-lipoxygenase (5-LOX). The compounds of Hemigraphis alternata leaves were screened for its affinity againts 5-LOX using docking software, DOCK 6.9, with zileuton as the comparator. Based on the grid score, most of the 23 of Hemigraphis alternata leaves compounds showed a higher affinity towards 5-LOX compare to zileuton. The highest affinity was shown by n-hexadecanoid acid. The study showed that Hemigraphis alternata leaves contains potential active components that could be developed as 5-LOX-inhibitor.Keywords: In silico, Hemigraphis alternata, lipoxygenase, anti-inflammatory

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