scholarly journals Interactions of Indomethacin with Functionalized Rhombellanes – a Molecular Docking Study

2020 ◽  
Vol 92 (4) ◽  
pp. 503-509
Author(s):  
Raluca Pop ◽  
Dušanka Janežič
Keyword(s):  
Drug Carriers ◽  
Docking Study ◽  
Fullerene C60 ◽  
Inflammatory Activity ◽  
Binding Affinities ◽  
Molecular Docking Study ◽  
New Class ◽  
Anti Inflammatory ◽  
Carbon Based Nanomaterials ◽  
Homo Lumo

The specific properties of carbon-based nanomaterials like fullerenes and graphenes have attracted a continuous interest for their possible use as drug carriers. The functionalization of these nanomaterials can lead to the variation or improvement of the required properties, in order to lead to the design of the most suitable compounds within a specific field. In this regard, the possible use of a new class of nanostructures -the rhombellanes- as nanocarriers is investigated. The aim of the paper is to study the interactions of indomethacin and four analogues with anti-inflammatory activity on 13 rhombellanes (three of them with a hyper-adamantane motif, Ada-rbl, three cube-rhombellane homeomorphs, C-rbl, and seven cube-rhombellane-ether/amine structures). Five compounds with anti-inflammatory activity have been docked to the surface of the rhombellanes; comparisons with the results obtained for fullerene C60 have been performed. The best binding affinities for the indomethacin and its derivatives have been obtained for two types of rhombellanes, Ada-rbl and C-rbl. The indomethacin analogue I4 shows an increased binding affinity for C-rbl.420, similar to the value obtained for C60. Best results have been obtained for rhombellane derivatives characterized by smaller HOMO-LUMO gaps.

scholarly journals Synthesis, Anti-Inflammatory Activity, and In Silico Study of Novel Diclofenac and Isatin Conjugates

2018 ◽  
Vol 2018 ◽  
pp. 1-11
Author(s):  
Musab Mohamed Ibrahim ◽  
Tilal Elsaman ◽  
Mosab Yahya Al-Nour
Keyword(s):  
Virtual Screening ◽  
Condensation Reaction ◽  
Docking Study ◽  
Positive Control ◽  
Inflammatory Activity ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
Chemical Structures ◽  
Anti Inflammatory

The design, synthesis, and development of novel non-steroidal anti-inflammatory drugs (NSAIDs) with better activity and lower side effects are respectable area of research. Novel Diclofenac Schiff’s bases (M1, M2, M4, M7, and M8) were designed and synthesized, and their respective chemical structures were deduced using various spectral tools (IR, 1H NMR, 13C NMR, and MS). The compounds were synthesized via Schiff’s condensation reaction and their anti-inflammatory activity was investigated applying the Carrageenan-induced paw edema model against Diclofenac as positive control. Percentage inhibition of edema indicated that all compounds were exhibiting a comparable anti-inflammatory activity as Diclofenac. Moreover, the anti-inflammatory activity was supported via virtual screening using molecular docking study. Interestingly compound M2 showed the highest in vivo activity (61.32% inhibition) when compared to standard Diclofenac (51.36% inhibition) as well as the best binding energy score (-10.765) and the virtual screening docking score (-12.142).

scholarly journals New 1,3,4-Oxadiazole Derivatives of Pyridothiazine-1,1-Dioxide with Anti-Inflammatory Activity

2020 ◽  
Vol 21 (23) ◽  
pp. 9122
Author(s):  
Teresa Glomb ◽  
Benita Wiatrak ◽  
Katarzyna Gębczak ◽  
Tomasz Gębarowski ◽  
Dorota Bodetko ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
Docking Study ◽  
Dermal Fibroblasts ◽  
Inflammatory Activity ◽  
Molecular Docking Study ◽  
Screening Assay ◽  
Binding Interaction ◽  
Cox Inhibitor ◽  
Cox 2 ◽  
Anti Inflammatory

Numerous studies have confirmed the coexistence of oxidative stress and inflammatory processes. Long-term inflammation and oxidative stress may significantly affect the initiation of the neoplastic transformation process. Here, we describe the synthesis of a new series of Mannich base-type hybrid compounds containing an arylpiperazine residue, 1,3,4-oxadiazole ring, and pyridothiazine-1,1-dioxide core. The synthesis was carried out with the hope that the hybridization of different pharmacophoric molecules would result in a synergistic effect on their anti-inflammatory activity, especially the ability to inhibit cyclooxygenase. The obtained compounds were investigated in terms of their potencies to inhibit cyclooxygenase COX-1 and COX-2 enzymes with the use of the colorimetric inhibitor screening assay. Their antioxidant and cytotoxic effect on normal human dermal fibroblasts (NHDF) was also studied. Strong COX-2 inhibitory activity was observed after the use of TG6 and, especially, TG4. The TG11 compound, as well as reference meloxicam, turned out to be a preferential COX-2 inhibitor. TG12 was, in turn, a non-selective COX inhibitor. A molecular docking study was performed to understand the binding interaction of compounds at the active site of cyclooxygenases.

scholarly journals Biological Evaluation and Molecular Docking Studies of Benzalkonium Ibuprofenate

2020 ◽  
Author(s):  
Kodakkat Parambil Safna Hussan ◽  
Mohamed Shahin Thayyil ◽  
Thaikadan Shameera Ahamed ◽  
Karuvanthodi Muraleedharan
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Performance Enhancement ◽  
Docking Study ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Molecular Docking Study ◽  
Anti Inflammatory ◽  
Delivery Options

The third-generation ionic liquids (ILs), which are being used to produce double active pharmaceutical ingredients (d-APIs) with tunable biological activity along with novel performance, enhancement, and delivery options, have been revolutionizing the area of drug discovery since the past few decades. Herein we report the in vitro antibacterial and anti-inflammatory activity of benzalkonium ibuprofenate (BaIb) that are being used as in-house d-API, with a particular focus on its interaction with respective protein target through molecular docking study. The evaluation of the biological activity of BaIb with the antibacterial and anti-inflammatory target at the molecular level revealed that the synthesized BaIb could be designed as a potential double active drug since it retains the antibacterial and anti-inflammatory activity of its parent drugs, benzalkonium chloride (BaCl) and sodium ibuprofenate (NaIb), respectively.

Synthesis, Design and Anti-inflammatory Activity of Novel 5-(Indol-3- yl)thiazolidinone Derivatives as COX-2 Inhibitors

2020 ◽  
Vol 17 ◽  
Author(s):  
Saad R. Atta-Allah ◽  
Ibrahim F. Nassar ◽  
Wael A. El-Sayed
Keyword(s):  
Inhibitory Activity ◽  
Mucosal Injury ◽  
Docking Study ◽  
Inflammatory Activity ◽  
Molecular Docking Study ◽  
Cox Inhibitors ◽  
High Preference ◽  
Ic50 Values ◽  
Cox 2 ◽  
Anti Inflammatory

Background & Objectives: New N-substituted 5-(oxoindolinyl)-2-thioxo- thiazolidinone derivatives were synthesized. Methods: The C2 -substituted thiazolidinone derivatives with piperidinyl and morpholinyl moieties in addition to the tetracyclic [(oxindolo)pyrazino]thiazolidine, the chloro- and amino- derivatives of the (indolyl)thiazolidinone ring system were also prepared. Results: The COX-2 inhibition activity of the synthesized compounds was investigated by studying their ability to inhibit the conversion of arachidonic acid to prostaglandin H2 (PGH2). Five of the tested candidates, substituted (oxonidolyl)thiazolidine derivatives (3a, 6f, 8b, 10 and 12) showed significant COX-2 inhibitory activity exhibiting IC50 values better than or close to the reference celecoxib. The anti-inflammatory activity was studied revealing that a number of compounds have shown good activities and compound 10 produced no significant mucosal injury. Conclusion: Molecular docking study was implemented to interpret the variable inhibitory activity of the newly synthesized compounds against COX enzyme.The results suggested that some of these derivatives could be active COX inhibitors possessing a high preference for COX-2.

scholarly journals Evaluation of anti-inflammatory activity and molecular docking study of new aza-bicyclic isoxazoline acylhydrazone derivatives

MedChemComm ◽  
2019 ◽  
Vol 10 (11) ◽  
pp. 1916-1925 ◽  
Author(s):  
Fernanda Virginia Barreto Mota ◽  
Marlene Saraiva de Araújo Neta ◽  
Eryvelton de Souza Franco ◽  
Isla Vanessa Gomes Alves Bastos ◽  
Larissa Cardoso Correia da Araújo ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Inflammatory Activity ◽  
Molecular Docking Study ◽  
Anti Inflammatory

The aim of this study was to investigate the anti-inflammatory effects of two new isoxazoline-acylhydrazone derivatives.

Molecular Docking Study for Analyzing the Inhibitory Effect of Anti-inflammatory Plant Compound Against Tumour Necrosis Factor (TNF-α)

2019 ◽  
Vol 14 (1) ◽  
pp. 85-90
Author(s):  
Sagarika Biswas
Keyword(s):  
Molecular Docking ◽  
Tumour Necrosis Factor ◽  
Tumour Necrosis ◽  
Docking Study ◽  
Developed Countries ◽  
Inhibitory Effect ◽  
Molecular Docking Study ◽  
Drug Designing ◽  
Anti Inflammatory ◽  
Necrosis Factor

Background: Rheumatoid Arthritis (RA) is an autoimmune disorder of symmetric synovial joints which is characterized by the chronic inflammation with 0.5-1% prevalence in developed countries. Presence of persistent inflammation is attributed to the major contribution of key inflammatory cytokine and tumour necrosis factor- alpha (TNF- &#945;). Recent drug designing studies are developing TNF-&#945; blockers to provide relief from the symptoms of the disease such as pain and inflammation. Available blockers are showing certain limitations such as it may enhance the rate of tuberculosis (TB) occurrence, lymphoma risk, cost issues and certain infections are major concern. Discussed limitations implicated a need of development of some alternative drugs which exhibit fewer side effects with low cost. Therefore, we have identified anti-inflammatory compounds in an underutilized fruit of Baccaurea sapida (B.sapida) in our previous studies. Among them quercetin have been identified as the most potent lead compound for drug designing studies of RA. </P><P> Methods: In the present article, characterization of quercetin has been carried out to check its drug likeliness and molecular docking study has been carried out between TNF- &#945; and quercetin by using AutoDock 4.2.1 software. Further, inhibitory effect of B. sapida fruit extract on RA plasma has been analysed through immunological assay ELISA. </P><P> Results: Our in-silico analysis indicated that quercetin showed non carcinogenic reaction in animal model and it may also cross the membrane barrier easily. We have studied the ten different binding poses and best binding pose of TNF-&#945; and quercetin showed -6.3 kcal/mol minimum binding energy and 23.94 &#181;M inhibitory constant. In addition to this, ELISA indicated 2.2 down regulated expression of TNF-&#945; in RA compared to control. </P><P> Conclusion: This study may further be utilized for the drug designing studies to reduce TNF-&#945; mediated inflammation in near future. This attempt may also enhance the utilization of this plant worldwide.

Synthesis, anti-inflammatory, analgesic, COX-1/2 inhibition activities and molecular docking study of pyrazoline derivatives

2016 ◽  
Vol 24 (9) ◽  
pp. 2032-2042 ◽  
Author(s):  
Maged A. Abdel-Sayed ◽  
Said M. Bayomi ◽  
Magda A. El-Sherbeny ◽  
Naglaa I. Abdel-Aziz ◽  
Kamal Eldin H. ElTahir ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Inflammatory ◽  
Cox 1
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