scholarly journals SYNTHESIS, INSILICO DOCKING AND ADMET STUDIES OF ARYL ACETIC ACID DERIVATIVES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-2 INHIBITORS

2017 ◽  
Vol 10 (4) ◽  
pp. 68
Author(s):  
Abirami Kandhaswamy ◽  
Saravanan Rangan ◽  
Irshad Ahmed ◽  
Ks Meena Mohan
Keyword(s):  
Liquid Chromatography ◽  
In Silico ◽  
Glycidyl Ether ◽  
High Yield ◽  
Discovery Studio ◽  
In Silico Docking ◽  
Prostaglandin Endoperoxide ◽  
In Silico Studies ◽  
Anti Inflammatory ◽  
Endoperoxide H Synthase

Objectives: To study the inhibition of prostaglandin endoperoxide H synthase-2 (PHSH-2) for arylacetic acid derivatives. Methods: This study was performed to evaluate the anti-inflammatory activity of the synthesized arylacetic acid erivatives through molecular docking via Discovery Studio 4.0 and Schrodinger Software. ADMET study was conducted to find the assessment on genotoxicology.Results: The synthesized arylacetic acid derivatives were confirmed by nuclear magnetic resonance, liquid chromatography-mass spectrometry, and purity by high-performance liquid chromatography. The synthetic pathway is economical, industrial scalability and is achieved with high yield and purity. The in silico studies identified the active pocket and compared with the standard drug.Conclusion: Results from this work conclude that the arylacetic acid derivatives have very good inhibition and very low binding energy toward the active pocket, hence can be considered as good inhibitors of PHSH-2 on comparison with iodosuprofen. The compounds qualified Lipinski rule of five and the ADMET results were non-mutagenic and non-carcinogenic.Keywords: Arylacetic acid, 1 phenyl glycidyl ether protein, ADMET, In silico docking, Anti-inflammatory.

scholarly journals Cyclooxygenase-2 Inhibitory Compounds from the Leaves of Glycosmis pentaphylla (Retz.) A. DC.: Chemical and in silico Studies

2019 ◽  
Vol 31 (6) ◽  
pp. 1260-1264
Author(s):  
MAHFUZA AFROZ SOMA ◽  
MOHAMMAD FIROZ KHAN ◽  
FAIZA TAHIA ◽  
MD. ABDULLAH AL-MANSUR ◽  
MOHAMMAD SHARIFUR RAHMAN ◽  
...  
Keyword(s):  
In Silico ◽  
Spectroscopic Studies ◽  
Docking Studies ◽  
Phytochemical Analysis ◽  
In Silico Docking ◽  
Analgesic Effects ◽  
Inhibitory Compounds ◽  
In Silico Studies ◽  
Cox 2 ◽  
Anti Inflammatory

Glycosmis pentaphylla is traditionally used for treating many diseases in Bangladesh. Anti-inflammatory and analgesic effects of Glycosmis pentaphylla have been reported prominently but no bioactive element has been identified so far. In order to explore its analgesic and antiinflammatory compound(s), phytochemical analysis was conducted. Nine compounds were isolated from the methanol extract of leaves of Glycosmis pentaphylla whose structures were solved as arborinine (1), vanillic acid (2), 3-hydroxy-4-methoxybenzoic acid (3), benzoic acid (4), p-hydroxybenzoic acid (5), stigmasterol (6), β-amyrin (7), phytol (8) and 3α,16α-dihydroxyolean-12-ene (9) by spectroscopic studies, including high field 1H NMR analyses as well as co-TLC with authentic samples whenever possible. Among these, compounds 3 and 9 are the first report of their occurrence from G. pentaphylla. in silico docking studies of these metabolites with cyclooxygenase (COX)-2, an enzyme responsible for producing prostaglandins, were conducted. It was found that only arborinine and phytol can bind in the active site of COX-2, which might be considered as the major responsible moieties to cause analgesic and anti-inflammatory activities.

scholarly journals Systematic Analysis of Compounds Present in Ocimum Tenuiflorum (Tulsi) Regarding its Anti-Inflammatory Properties Using In-Silico Techniques

2021 ◽  
Vol 1 (3) ◽  
Author(s):  
Jinay Patel ◽  
Sonia Arora
Keyword(s):  
In Silico ◽  
Literature Search ◽  
Data Bank ◽  
Docking Studies ◽  
Systematic Analysis ◽  
Discovery Studio ◽  
In Silico Docking ◽  
Chemical Structures ◽  
Ocimum Tenuiflorum ◽  
Anti Inflammatory

The objective of this study was to gather data, create a database of the compounds present in Ocimum tenuiflorum (O. tenuiflorum), and gather related literature on the compounds found. A thor-ough literature search was performed to gather in-formation on compounds present in O. tenuiflorum, including chemical structures, relative abundance, presence in different plant parts, and availability from chemical supply vendors. The compounds’ chemical structures were refined using Discovery Studio Visualizer and Chimera software for future in-silico docking studies. The structures with cleaned structural geometry were obtained through D.S. Vis-ualizer for docking in the future. From the literature search of previously presented articles, it was found that methyl eugenol had the greatest percent com-position in O. tenuiflorum. After searching the Pro-tein Data Bank, COX-1, COX-2, and NF Kappa B were found to be the main protein targets of O. ten-uiflorum compounds in the arachidonic acid inflamematory pathway. Thus, the anti-inflammatory proper-ties of O. tenuiflorum have been analyzed in this ar-ticle for future in silico docking.

Synthesis of novel 2-pyrazoline analogues with potent anti-inflammatory effect mediated by inhibition of phospholipase A2: Crystallographic, in silico docking and QSAR analysis

2017 ◽  
Vol 27 (16) ◽  
pp. 3806-3811 ◽  
Author(s):  
Devirammanahalli Mahadevaswamy Lokeshwari ◽  
Dileep Kumar Achutha ◽  
Bharath Srinivasan ◽  
Naveen Shivalingegowda ◽  
Lokanath Neratur Krishnappagowda ◽  
...  
Keyword(s):  
Phospholipase A2 ◽  
In Silico ◽  
Qsar Analysis ◽  
In Silico Docking ◽  
Anti Inflammatory ◽  
Inflammatory Effect

scholarly journals Inhibition of Phosphodiesterase 5 Enzyme by Pterine- 6 Carboxylic Acid from Baphia nitida –Related to Erectile Dysfunction: Computational Kinetic

2020 ◽  
pp. 49-55
Author(s):  
Wopara, Iheanyichukwu ◽  
S. K. Mobisson ◽  
Egelege Aziemeola Pius ◽  
A. A. Uwakwe ◽  
M. O. Wegwu
Keyword(s):  
Erectile Dysfunction ◽  
Carboxylic Acid ◽  
Active Site ◽  
In Silico ◽  
Binding Pocket ◽  
Docking Studies ◽  
Drug Candidate ◽  
In Silico Docking ◽  
In Silico Studies ◽  
Phosphodiesterase 5

Treatment of erectile dysfunction is associated with inhibition of Phosphodiesterase 5 enzyme. This study deals with the evaluation of Pterin-6-carboxylic acid inhibitory activity on phosphodiesterase 5 (PDB ID: 4OEW) using in silico docking studies. Pterin-6-carboxylic acid from Baphia nitida was isolated using GC-MS and docked into PDE5 active site. The docking result showed that pterin-6-carboxylic acid bind to the active site of phosphodiesterase 5 with the binding energy value of -7.1 and 2.05A° - 2.23A° when compared with other compound found in the plant. Moreso, docking analysis with the ligand identified specific residues such as: Ile 778, Phe 820, Gln 817, Ser 815 and Gln 775 within the binding pocket which played an important role in the ligand binding affinity to the protein. Result from our In silico studies hypothesized that pterin-6-carboxylic acid can be an inhibitory agent for PDE5 protein which could be a potential drug candidate for the treatment of erectile dysfunction.

In Vitro Synthesis, Structure elucidation and its antioxidant properties of Platinum(IV)-hydrazide complexes: Molecular modeling of free-hydrazides suggested as potent lipoxygenase inhibitor

2021 ◽  
Vol 17 ◽  
Author(s):  
Rooma Badar ◽  
Uzma Ashiq ◽  
Rifat Ara Jamal ◽  
Parveen Akhter ◽  
Mohammad Mahroof-Tahir ◽  
...  
Keyword(s):  
Enzyme Inhibition ◽  
In Silico ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Biologically Active ◽  
Central Metal ◽  
In Vitro Synthesis ◽  
In Silico Docking ◽  
In Silico Studies ◽  
Nitric Oxide Radical

Background: Combination of biologically active ligand and metal in one molecule may increase the activity and reduce the toxicity. Objectives: In this study synthesis and characterization of platinum(IV) complexes with bioactive hydrazide ligands is discussed. Method: Elemental analysis, conductivity measurements and spectroscopic studies were used to elucidate the structure of complexes. Results: Our study suggests that hydrazide ligands coordinate with Pt(IV) in bidenate fashion. The platinum(IV) complexes have octahedral geometry with metal to ligand ratio of 1:2. Hydrazide ligands coordinated with central metal platinum(IV) by oxygen of carbonyl group and nitrogen of primary amine. Synthesized complexes exhibited variable DPPH radical scavenging and lipoxygenase inhibition activity. Furthermore, it is also found that Pt(IV)-hydrazide complexes are more potent superoxide and nitric oxide radical scavengers than their uncoordinated hydrazide ligands while in case of lipoxygenase enzyme inhibition, some of the free hydrazide ligands are more active than their respective Pt(IV) complexes. In silico docking technique explores molecular interactions of synthesized ligands in the active site of lipoxygenase enzyme. Predicted docking energies are in good agreement with experimental data suggesting that in silico studies might be useful for discovery of therapeutic candidates. Conclusion: Structure function relationship demonstrates that the radical scavenging and enzyme inhibition activities of the Pt(IV) compounds are effected by nature of ligand, position of substituent, electronic and steric effects. However, electronic factor seem to play more important role than other factors.

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

scholarly journals MCF-7 Human Breast Adenocarcinoma Anticancer and Antimicrobial, in silico Docking and ADME Prediction Studies of Furan Moiety Containing Substituted 2-Aminopyrimidine Derivatives

2021 ◽  
Vol 33 (7) ◽  
pp. 1504-1512
Author(s):  
Manju Mathew ◽  
Muthuvel Ramanathan Ezhilarasi
Keyword(s):  
In Silico ◽  
Antimicrobial Activities ◽  
Docking Studies ◽  
Breast Adenocarcinoma ◽  
Bacterial Strains ◽  
In Silico Docking ◽  
In Silico Studies ◽  
Furan Moiety ◽  
Different Strains

A series of 4(5-(4-chlorophenyl)furan-2-yl)-6-phenylpyrimidin-2-amine derivatives (5a-h) were synthesized from 2-(4-chlorophenyl)-5-styrylfuran (3a-h) with guanidine nitrate in absolute ethanol under conventional method and evaluated for their in vitro anticancer, antimicrobial activities and in silico studies. The chemical structure of the furan moiety containing substituted amino pyrimidine derivatives (5a-h) were elucidated from spectroscopic analysis like infrared, 1H & 13C NMR spectral data and CHN analysis. in silico docking studies were predicted for the synthesized compounds (5a-h) using bacterial protein 1UAG and in silico ADME predictions were also carried for the synthesized compounds (5a-h). The in vitro anticancer study was carried the compound 5b by MMT assay. Compound 5b shows the LC50 value of 120.15 ± 0.003 μg/mL. in vitro Antimicrobial activities were screened for the compounds (5a-h) using different strains. Compound 5h has electron withdrawing group in benzene ring substituted in the para position showed good antimicrobial activity against all the bacterial strains and fungal strains. in silico studies, compound 5h shows excellent docking score (-9.7 kcal/mol) compared with ciprofloxacin (-7.8 kcal/mol).

Anti-inflammatory and In Silico Docking Studies of Heterophragma adenophyllum Seem Stem Constituents

Inflammation ◽  
2020 ◽  
Author(s):  
Tareq Abu-Izneid ◽  
Zafar Ali Shah ◽  
Abdur Rauf ◽  
Abdul Wadood ◽  
Saud Bawazeer ◽  
...  
Keyword(s):  
In Silico ◽  
Docking Studies ◽  
In Silico Docking ◽  
Anti Inflammatory

A Series of Furan-based Hydrazones: Design, Synthesis, and Evaluation of Antimicrobial Activity, Cytotoxicity and Genotoxicity

2020 ◽  
Vol 17 (3) ◽  
pp. 312-322 ◽  
Author(s):  
Mehlika Dilek Altintop ◽  
Belgin Sever ◽  
Özlem Atli Eklioğlu ◽  
Merve Baysal ◽  
Rasime Demirel ◽  
...  
Keyword(s):  
Antifungal Agent ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Fusarium Species ◽  
Bioactive Molecules ◽  
Aspergillus Ochraceus ◽  
Xtt Assay ◽  
In Silico Docking ◽  
In Silico Studies ◽  
Broth Microdilution Method

Background: Hydrazones, frequently occurring motifs in many bioactive molecules, have attracted a great deal of interest as potent antimicrobial agents. Objective: The aim of this work was to design and synthesize new hydrazone-based antimicrobial agents. Methods: 4-[2-((5-Arylfuran-2-yl)methylene)hydrazinyl]benzonitrile derivatives (1-10) were obtained via the reaction of 4-cyanophenylhydrazine hydrochloride with 5-arylfurfurals. Compounds 1-10 were evaluated for their antimicrobial effects using a broth microdilution method. Their cytotoxic effects on NIH/3T3 mouse embryonic fibroblast cell line were determined using XTT assay. The most effective antimicrobial agents were investigated for their genotoxic effects using Ames MPF assay. In silico docking and Absorption, Distribution, Metabolism and Excretion (ADME) studies were also performed using Schrödinger’s Maestro molecular modeling package. Results: The antifungal effects of the compounds were more significant than their antibacterial effects. Compound 5 bearing 3-nitrophenyl moiety was the most potent antifungal agent against Candida albicans, Trichoderma harzianum and Fusarium species, whereas compound 10 bearing 4- chloro-2-nitrophenyl moiety was the most effective antifungal agent on Aspergillus ochraceus. According to XTT and Ames MPF assays, these compounds were neither cytotoxic nor genotoxic at the concentrations tested. Docking studies suggested that these compounds showed good affinity to the active site of lanosterol 14α-demethylase (CYP51) (PDB code: 5V5Z) and interacted with the key residues such as Hem601 and Cys470. Based on in silico ADME studies, the compounds are expected to have high oral bioavailability. Conclusion: According to the in vitro and in silico studies, compounds 5 and 10 stand out as potential orally bioavailable antifungal agents for further studies.

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