A Search for Anti‐inflammatory Therapies: Synthesis, In silico Investigation of the Mode of Action and In vitro Analyses of New Quinazolin‐2,4‐dione Derivatives Targeting Phosphodiesterase‐4 Enzyme

2021 ◽  
Author(s):  
Aboubakr H. Abdelmonsef ◽  
Mohamed A. Abdelhakeem ◽  
Ahmed M. Mosallam ◽  
Hussain Temairk ◽  
Mohamed El‐Naggar ◽  
...  
Keyword(s):  
Mode Of Action ◽  
In Silico ◽  
Phosphodiesterase 4 ◽  
Anti Inflammatory

Investigation of indole functionalized pyrazoles and oxadiazoles as anti-inflammatory agents: synthesis, in-vivo, in-vitro and in-silico analysis

2021 ◽  
pp. 105068
Author(s):  
Devendra Kumar ◽  
Ravi Ranjan Kumar ◽  
Shelly Pathania ◽  
Pankaj Kumar Singh ◽  
Sourav Kalra ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Anti Inflammatory ◽  
Silico Analysis

Macroporous resin extraction of PHNQs from Evechinus chloroticus sea urchin and their in vitro antioxidant, anti-bacterial and in silico anti-inflammatory activities

LWT ◽  
2020 ◽  
Vol 131 ◽  
pp. 109817
Author(s):  
Yakun Hou ◽  
Alan Carne ◽  
Michelle McConnell ◽  
Sonya Mros ◽  
Adnan A. Bekhit ◽  
...  
Keyword(s):  
Sea Urchin ◽  
In Silico ◽  
Macroporous Resin ◽  
Anti Inflammatory

In Silico, In Vitro and In Vivo Anti-inflammatory and Analgesic Activity of Usnic Acid

2020 ◽  
pp. 249-261
Author(s):  
D. Sujatha ◽  
Ch. Hepsiba Rani ◽  
Shaheen Begum ◽  
Sunitha Sampathi ◽  
Saurabh Shah
Keyword(s):  
Analgesic Activity ◽  
In Silico ◽  
Usnic Acid ◽  
Anti Inflammatory

scholarly journals Determination of Chemical Composition, In Vitro and In Silico Evaluation of Essential Oil from Leaves of Apium graveolens Grown in Saudi Arabia

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7372
Author(s):  
Ahmed I. Foudah ◽  
Mohammed H. Alqarni ◽  
Aftab Alam ◽  
Mohammad Ayman Salkini ◽  
Pravej Alam ◽  
...  
Keyword(s):  
Saudi Arabia ◽  
Essential Oil ◽  
In Silico ◽  
Docking Simulation ◽  
Antimicrobial Activities ◽  
Apium Graveolens ◽  
Gas Chromatography Mass Spectrometry ◽  
Major Constituent ◽  
Anti Inflammatory

The aim of this study was to explore the composition and evaluate the in silico and in vitro antioxidants and antimicrobial and anti-inflammatory effects of Apium graveolens var. dulce leaves essential oil (AGO) collected from Al-Kharj (Saudi Arabia). AGO was isolated using the hydro-distillation method, and its composition was studied using gas-chromatography-mass Spectrometry (GC–MS), antimicrobial activities using well diffusion assay, and antioxidant and anti-inflammatory activities using spectrophotometric methods. The pharmacological activities of their major compounds were predicted using PASS (prediction of activity spectra for substances) and drug-likening properties by ADME (absorption, distribution, metabolism, and excretion) through web-based online tools. Isocnidilide (40.1%) was identified as the major constituent of AGO along with β-Selinene, Senkyunolide A, Phytyl acetate, and 3-Butylphthalide. AGO exhibited a superior antibacterial activity, and the strongest activity was detected against Gram-positive bacteria and Candida albicans. Additionally, it exhibited a weaker antioxidant potential and stronger anti-inflammatory effects. PASS prediction supported the pharmacological finding, whereas ADMET revealed the safety of AGO. The molecular docking of isocnidilide was carried out for antibacterial (DNA gyrase), antioxidant (tyrosinase), and anti-inflammatory (cyclooxygenase-2) activities. The docking simulation results were involved hydrophilic interactions and demonstrated high binding affinity of isocnidilide for anti-inflammatory protein (cycloxygenase-2). The presence of isocnidilide makes AGO a potential anti-inflammatory and antimicrobial agent. AGO, and its major metabolite isocnidilide, may be a suitable candidate for the future drug development.

scholarly journals Anti-Inflammatory Potential of Daturaolone from Datura innoxia Mill.: In Silico, In Vitro and In Vivo Studies

2021 ◽  
Vol 14 (12) ◽  
pp. 1248
Author(s):  
Muhammad Waleed Baig ◽  
Humaira Fatima ◽  
Nosheen Akhtar ◽  
Hidayat Hussain ◽  
Mohammad K. Okla ◽  
...  
Keyword(s):  
In Silico ◽  
Therapeutic Potential ◽  
In Vivo Studies ◽  
Metabolic Reaction ◽  
Datura Innoxia ◽  
In Vivo Models ◽  
Immobility Time ◽  
Anti Inflammatory

Exploration of leads with therapeutic potential in inflammatory disorders is worth pursuing. In line with this, the isolated natural compound daturaolone from Datura innoxia Mill. was evaluated for its anti-inflammatory potential using in silico, in vitro and in vivo models. Daturaolone follows Lipinski’s drug-likeliness rule with a score of 0.33. Absorption, distribution, metabolism, excretion and toxicity prediction show strong plasma protein binding; gastrointestinal absorption (Caco-2 cells permeability = 34.6 nm/s); no blood–brain barrier penetration; CYP1A2, CYP2C19 and CYP3A4 metabolism; a major metabolic reaction, being aliphatic hydroxylation; no hERG inhibition; and non-carcinogenicity. Predicted molecular targets were mainly inflammatory mediators. Molecular docking depicted H-bonding interaction with nuclear factor kappa beta subunit (NF-κB), cyclooxygenase-2, 5-lipoxygenase, phospholipase A2, serotonin transporter, dopamine receptor D1 and 5-hydroxy tryptamine. Its cytotoxicity (IC50) value in normal lymphocytes was >20 µg/mL as compared to cancer cells (Huh7.5; 17.32 ± 1.43 µg/mL). Daturaolone significantly inhibited NF-κB and nitric oxide production with IC50 values of 1.2 ± 0.8 and 4.51 ± 0.92 µg/mL, respectively. It significantly reduced inflammatory paw edema (81.73 ± 3.16%), heat-induced pain (89.47 ± 9.01% antinociception) and stress-induced depression (68 ± 9.22 s immobility time in tail suspension test). This work suggests a possible anti-inflammatory role of daturaolone; however, detailed mechanistic studies are still necessary to corroborate and extrapolate the findings.

Evaluation of in vitro and in silico anti-inflammatory potential of some selected medicinal plants of Bangladesh against cyclooxygenase-II enzyme

2021 ◽  
pp. 114900
Author(s):  
Md Aminul Islam ◽  
Md Nazmul Hasan Zilani ◽  
Partha Biswas ◽  
Dhrubo Ahmed Khan ◽  
Md Hasanur Rahman ◽  
...  
Keyword(s):  
Medicinal Plants ◽  
In Silico ◽  
Anti Inflammatory

scholarly journals Development of an Innovative, Carrier-Based Dry Powder Inhalation Formulation Containing Spray-Dried Meloxicam Potassium to Improve the In Vitro and In Silico Aerodynamic Properties

Pharmaceutics ◽  
2020 ◽  
Vol 12 (6) ◽  
pp. 535 ◽  
Author(s):  
Edit Benke ◽  
Árpád Farkas ◽  
Piroska Szabó-Révész ◽  
Rita Ambrus
Keyword(s):  
In Silico ◽  
Chronic Obstructive ◽  
Dry Powder Inhalation ◽  
Dry Powder ◽  
Aerodynamic Properties ◽  
Drug Concentrations ◽  
Anti Inflammatory ◽  
New Formulation ◽  
Spray Dried

Most of the marketed dry powder inhalation (DPI) products are traditional, carrier-based formulations with low drug concentrations deposited in the lung. However, due to their advantageous properties, their development has become justified. In our present work, we developed an innovative, carrier-based DPI system, which is an interactive physical blend of a surface-modified carrier and a spray-dried drug with suitable shape and size for pulmonary application. Meloxicam potassium, a nonsteroidal anti-inflammatory drug (NSAID), was used as an active ingredient due to its local anti-inflammatory effect and ability to decrease the progression of cystic fibrosis (CF) and chronic obstructive pulmonary disease (COPD). The results of the in vitro and in silico investigations showed high lung deposition in the case of this new formulation, confirming that the interparticle interactions were changed favorably.

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
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