Cinnamaldehyde Analogs: Docking Based Optimization, COX-2 Inhibitory In Vivo and In Vitro Studies

2020 ◽  
Vol 17 (2) ◽  
pp. 154-165
Author(s):  
Vaishali M. Patil ◽  
Preeti Anand ◽  
Monika Bhardwaj ◽  
Neeraj Masand
Keyword(s):  
Virtual Screening ◽  
In Silico ◽  
Research Work ◽  
Rational Approach ◽  
Significant Activity ◽  
Data Set ◽  
Standard Drug ◽  
In Silico Studies ◽  
Anti Inflammatory

Background: In the past decade CADD has emerged as a rational approach in drug development so with the help molecular docking approach we planned to perform virtual screening of the designed data set of Schiff bases of cinnamaldehyde. The research work will be helpful to put some light on the drug receptor interactions required for anti-inflammatory activity. Methods: For carrying out virtual screening of the developed cinnamaldehyde Schiff base data set, AutoDock 4.0 was used. The active hits identified through in silico screening were synthesized. Anti-inflammatory evaluation was carried out using Carrageenan-induced paw oedema method. Results: Compounds V2A44, V2A55, V2A76, V2A82, V2A119, V2A141 and V2A142 has shown highest binding energy (-4.84, -4.76, -4.59, -4.78, -4.74, -4.85 and -4.72 kcal/mol, respectively) and the binding interactions with amino acids namely, Phe478, Glu479, Lys492, Ala493, Asp497 and Ile498. Some of the analogs have shown significant activity and were comparable to Indomethacin (standard drug). Conclusion: Five new compounds have shown significant activity and the results obtained from in silico studies are parallel to those of in vivo studies.

In silico studies of bacterial derived fatty acid as a potential inhibitor of 1FGE and 1BQO

2021 ◽  
Vol 16 (12) ◽  
pp. 119-124
Author(s):  
S. Syed Chandini ◽  
Sairam Mantri
Keyword(s):  
Ligand Binding ◽  
Stearic Acid ◽  
In Silico ◽  
In Vivo Studies ◽  
Binding Interaction ◽  
Standard Drug ◽  
Synthetic Drugs ◽  
Potential Inhibitor ◽  
In Silico Studies

Thrombomodulin (TM) and matrix metalloproteinase (MMPs) are the major factors that are responsible for lung cancer. Hence, the identification of novel compounds inhibiting TM and MMPs is the challenging task for the scientists. Even though synthetic drugs were developed, their toxicity and offtarget limit their usage. The current study aims to investigate the molecular simulations for bacterial derived stearic acid to estimate the in silico anticancer activity against TM and MMPs protein as target compounds and the findings were correlated with the standard drug vorinostat. Using Lamarckian genetic algorithm, the TM and MMPs were energy minimized and docked with stearic acid and vorinostat using auto dock 4.2 and visualized in PyMol software. Protein and ligand binding analysis revealed that stearic acid interacts with the amino acids of MMPs residues of PHE83, SER212, ALA213 and ASN214. It interacts with the TMs with two amino acid residues i.e. CYS407 and GLU408. Hence, compared to vorinostat, stearic acid shows a higher binding affinity towards MMPs and slightly lower affinity towards TM proteinase. We conclude that the computational analysis of ligand binding interaction of stearic acid suggests that it could be a potential inhibitor of matrix metallo proteinase and is effective against thrombomodulin and can be considered as an anticancer agent by in vivo studies.

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

Formulation, Optimization, in Vitro and in Vivo Investigation of Ketoprofen - Fumaric Acid Co-crystal for the Solubility Enhancement of Ketoprofen

2021 ◽  
Author(s):  
Meenakshi Bhatia ◽  
Ashwani Kumar ◽  
Vikas Verma ◽  
Snehlata Yadav ◽  
SUNITA DEVI
Keyword(s):  
Fumaric Acid ◽  
Protein Denaturation ◽  
Research Work ◽  
Molar Ratio ◽  
Scanning Calorimetry ◽  
Standard Drug ◽  
Anti Inflammatory ◽  
Analgesic Activities

Abstract The present piece of research work is framed as improving the solubility of ketoprofen by forming co-crystal using fumaric acid as a coformer. Co-crystal of ketoprofen and fumaric acid were prepared by simple solvent assisted grinding. The independent variables i.e. drug and coformer were mixed in 1:1 molar ratio and dependent variables were assumed to be solubility and % drug release. Differential scanning calorimetry, fourier transform infrared spectroscopy, X-ray diffraction, nuclear magnetic resonance and scanning electron microscopy techniques were used to characterize the preparation of optimized batch of co-crystal and further, evaluated for in-vitro and in-vivo anti-inflammatory and analgesic activities. Based on results of solubility and dissolution rate studies the drug showed 4-5 fold improvement in both the properties on co-crystallisation. The values of Gibbs free energy are negative at all levels of carrier demonstrating spontaneity of drug solubilization process. The IC50 value of optimized batch of co-crystal formulation and pure drug was observed as 327.33 µg/ml and 556.11 µg/ml, respectively, demonstrating that co-crystal formulation possesses more percentage protection against protein denaturation than the drug ketoprofen. In-vivo (anti-inflammatory and analgesic) activities revealed that optimized batch of co-crystal formulation delivered a rapid pharmacological response in wistar rats and albino mice when compared with standard drug.

scholarly journals Preliminary screening of Waltheria indica (L.) plant for its anti-inflammatory activity

2017 ◽  
Vol 9 (2) ◽  
Author(s):  
Amol Chandekar ◽  
Amber Vyas ◽  
Neeraj Upamanyu ◽  
Atul Tripathi ◽  
Surendra Agrawal
Keyword(s):  
Inflammatory Activity ◽  
In Vivo Model ◽  
Significant Activity ◽  
Standard Drug ◽  
Rat Paw Edema ◽  
Test Models ◽  
Anti Inflammatory ◽  
Rat Paw ◽  
Acute And Chronic Inflammation

<p dir="ltr"><span>The investigation on anti-inflammatory activity of the various extract of </span><span>Waltheria indica </span><span>L. </span><span>was reported to find out the pharmacological basis for its ethnomedical use. </span><span>The anti-inflammatory activity of the pet ether (PEW) and methanol (MEW) extracts of the leaves of </span><span>Waltheria indica </span><span>L. (</span><span>Malvaceae</span><span>)</span><span>were evaluated by using in vivo (Carrageenan &amp; histamine induced rat paw edema, cotton pellet granuloma test) models. It was observed that, all the extracts showed significant activity in the in-vivo model at the dose of 500 mg/kg b.w. orally, when compared with control and standard drugs. Of the two extracts tested, methanol extract MEW showed most significant activity well in comparison to the standard drug.  Therefore, present study suggests, potential of leaves of </span><span>Waltheria indica </span><span>L. in both models of acute and chronic inflammation.</span></p><p dir="ltr"> </p>

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.

Synthesis of new betulinic acid–peptide conjugates and in vivo and in silico studies of the influence of peptide moieties on the triterpenoid core activity

MedChemComm ◽  
2015 ◽  
Vol 6 (1) ◽  
pp. 230-238 ◽  
Author(s):  
Anastasiya I. Govdi ◽  
Nadezda V. Sokolova ◽  
Irina V. Sorokina ◽  
Dmitry S. Baev ◽  
Tatyana G. Tolstikova ◽  
...  
Keyword(s):  
Betulinic Acid ◽  
In Silico ◽  
Inflammatory Activity ◽  
Peptide Conjugates ◽  
In Silico Studies ◽  
Anti Inflammatory ◽  
Core Activity

Betulinic acid–peptide conjugates exhibit high anti-inflammatory activity.

scholarly journals Analgesic and Anti-Inflammatory Potential of Essential Oil of Eucalyptus camaldulensis Leaf: In Vivo and in Silico Studies

2021 ◽  
Vol 16 (4) ◽  
pp. 1934578X2110076
Author(s):  
Milon Mondal ◽  
Cristina Quispe ◽  
Chandan Sarkar ◽  
Tapash Chandra Bepari ◽  
Md. Jahir Alam ◽  
...  
Keyword(s):  
Essential Oil ◽  
Inflammatory Responses ◽  
Latency Period ◽  
Eucalyptus Camaldulensis ◽  
Cyclooxygenase 2 ◽  
Interleukin 1Β ◽  
Standard Drug ◽  
In Silico Studies ◽  
Anti Inflammatory

The objective of our present study is to scrutinize the analgesic and anti-inflammatory potentials of essential oil of Eucalyptus camaldulensis leaf using different in vivo assay models at doses of 100, 200, and 400 mg/kg body weight. Twenty chemical compounds, which were isolated from the leaves essential oil of E. camaldulensis, were docked using AutodockVina against cyclooxygenase 2, tumor necrosis factor-α, and interleukin-1β convertase to elucidate the analgesic and anti-inflammatory activity. The essential oil of E. camaldulensis exhibited noteworthy analgesic activities in the writhing test. In the tail immersion and hot-plate test, the essential oil significantly extended the latency period. The number of licks in the formalin-induced paw licking test was markedly reduced following essential oil administration. In addition, E. camaldulensis essential oil revealed notable anti-inflammatory responses in carrageenan-induced paw edema, xylene induced ear edema and cotton pellet induced granuloma methods. Among 20 compounds, 5 ( cis-sabinol, globulol, α-eudesmol, β-eudesmol, and γ-eudesmol) showed better binding for cyclooxygenase-2 while β-eudesmol exhibited higher affinity for TNFα than that of TNF-alpha-IN-1 and standard drug. In the case of interleukin 1β convertase, maximum affinity was shown by α-eudesmol than the synthetic drug belnacasan. Chemical components of the essential oil interacted with diverse amino acid residues which were similar to the natural substrate and standard drugs. In conclusion, E. camaldulensis essential oil can be an effective source of analgesic and anti-inflammatory treatment and additional modification and docking studies will be required to justify the efficiency of globulol, α-eudesmol, β-eudesmol, and γ-eudesmol.

scholarly journals Design, in silico studies, and synthesis of new 1,8-naphthyridine-3-carboxylic acid analogues and evaluation of their H1R antagonism effects

RSC Advances ◽  
2020 ◽  
Vol 10 (23) ◽  
pp. 13907-13921 ◽  
Author(s):  
Vinod Kumar Gurjar ◽  
Dilipkumar Pal
Keyword(s):  
Carboxylic Acid ◽  
Guinea Pig ◽  
In Silico ◽  
Chlorpheniramine Maleate ◽  
Standard Drug ◽  
In Silico Studies

New 1,8-naphthyridine-3-carboxylic acid derivatives were designed, synthesized and evaluated for their in vivo antihistaminic activity on guinea pig trachea by using chlorpheniramine maleate as the standard drug.

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