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.

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

scholarly journals In silico study of anthocyanin and ternatin flavonoids for the treatment of inflammation-related diseases using molecular docking analysis

Food Research ◽  
2020 ◽  
Vol 4 (3) ◽  
pp. 780-785
Author(s):  
Y.T. Wijaya ◽  
A. Yulandi ◽  
A.W. Gunawan ◽  
Yanti
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Active Site ◽  
In Silico ◽  
Protein Crystal ◽  
Drug Candidate ◽  
Inflammatory Drugs ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Cox 1

Inflammatory markers such as cyclooxygenase (COX)-2, inducible nitric oxide synthase (iNOS), myeloperoxidase (MPO), and prostaglandin (PEG) are widely known as major targets in discovering natural anti-inflammatory drugs for the treatment of inflammationrelated diseases. Non-steroidal anti-inflammatory drugs (NSAIDs) such as ibuprofen and aspirin are mostly used at present, however, some NSAIDS have been reported to cause gastrointestinal side effect due to ligand-protein interaction. Molecular docking is a promising tool to study such modes of interaction. In this study, we evaluated the potential use of anthocyanin and ternatin flavonoids as natural anti-inflammatory agents for treatment of inflammatory-related diseases using in silico molecular docking assay. Automated docking study using Protein-Ligand ANT System (PLANTS) and AutoDock Vina was performed with various ligand molecules, including ibuprofen, anthocyanin, and ternatin against the protein crystal structures of COX-1, COX-2, iNOS, and MPO. The in silico data demonstrated that ibuprofen bound effectively to the active site of COX-1 and MPO with minimum binding energy, yet the compound required more energy to bind the active site of COX-2. Ternatin flavonoid was bound to COX-2 and iNOS with minimum binding energy. In terms of binding energy, anthocyanin flavonoid was found to be effective for inhibiting COX-1, COX-2, and iNOS. These results suggested that anthocyanin and ternatin flavonoids may potentially be developed as anti-inflammatory drug candidate for the treatment of inflammatory-related diseases.

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 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.

scholarly journals In silico study of COX-2 on indomethacin and diclofenac as nonsteroidal anti-inflammatory drugs (NSAIDs)

2019 ◽  
Vol 4 (1) ◽  
pp. 31
Author(s):  
Janatun Na'imah
Keyword(s):  
Amino Acids ◽  
In Silico ◽  
3D Structure ◽  
Steric Interaction ◽  
A Value ◽  
Docking Method ◽  
In Silico Study ◽  
Inflammatory Drugs ◽  
Cox 2 ◽  
G Value

Cyclooxygenase is an enzyme that plays a role in the formation of prostaglandins, which can cause inflammation and pain when overexpressed. This study aims to determine the interaction between COX-2 macromolecules (receptors) with their ligands, namely indomethacin and diclofenac in silico using the Molecular Docking method. The COX-2 receptor was downloaded in the form of a 3D structure from the RCSB GDP with code 5F19. Diclofenac Ligand and Indomethacin were downloaded in the form of a 3D structure from the RCSB GDP with 4ZBQ code and 4IK7 code. The results showed that the interaction between COX-2 and indomethacin was the interaction of hydrogen, which linked indomethacin with amino acid Leu531 and steric interactions between indomethacin and amino acids Trp387, Tyr385, Tyr355, Leu352, and Val523. The interaction of [COX-2 – Indomethacin] produces a value of ∆G of -103.136 kcal/mol, and the value of RMSD is 1.244 Å. Whereas, the interaction that occurs in COX-2 with diclofenac is the steric interaction that happens between diclofenac with amino acids Leu390, Trp387, Gln203, His388, His207, and Thr206. The interaction parameter between [COX-2-Diclofenac] obtained ∆G value of -7.843 kcal/mol and an RMSD value of 2.07851 Å. 

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