Dataset Information

An Insilico evaluation of phytocompounds from Albizia amara and Phyla nodiflora as cyclooxygenase-2 enzyme inhibitors.

ABSTRACT:

Purpose

The enzyme Cyclooxygenases (COX-1 and COX-2) catalyze the formation of prostaglandin, a mediator of the inflammatory pathway. Inflammation related pathological conditions may be alleviated by targeting the Cox enzymes.COX-2 inhibitors that are currently available in the market causes undesirable side effects. Our present study focuses on the in-silico inhibition of COX -2 enzyme by the phytocompounds from Albizia amara and Phyla nodiflora.

Methods

The phytochemicals present in Albizia amara and Phyla nodiflora were analyzed for their COX-2 inhibition potential. Eight compounds from Albizia amara and eleven compounds from Phyla nodiflora obtained from GC-MS analysis was used for the current study. Molecular docking was performed using AutoDock vina. The crystal structure of COX-2 (PDB ID: 5IKR) was obtained from Protein data bank. PyMol was used to remove any solvent, organic and inorganic molecules. Energy minimization of the protein was carried out using SPDBV software. Geometrical optimizations of the ligands were performed using Avogadro software. Celecoxib was used as the positive control. ADMET properties of the compounds were analyzed using SwissADME and ProtoxII online servers. Molecular mechanics/generalized born surface area (MM/GBSA) calculations were performed to evaluate the binding efficiency. Molecular dynamics of the protein and protein-ligand complex was studied for about 100 ns using Desmond package of Schrodinger suite.

Results

Among the eighteen compounds, Squalene present in both the plants showed a better binding energy of -7.7 kcal/mol, when compare to other phytocompounds present in the extract. The control celecoxib showed a binding energy of about - 9.4 kcal/mol. The toxicity and ADMET properties of squalene indicated that it is non-toxic and followed Lipinski's rule. Molecular Dynamics (MD) analysis showed that the binding of squalene to the enzyme was stable.

Conclusion

Squalene could potentially inhibit COX2 and o wing to its properties, squalene can be formulated in gels/creams and could be possibly used for external edema and inflammation.

SUBMITTER: Loganathan Y

PROVIDER: S-EPMC8602612 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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Publications

An Insilico evaluation of phytocompounds from Albizia amara and Phyla nodiflora as cyclooxygenase-2 enzyme inhibitors.

Loganathan Yukeswaran Y Jain Manav M Thiyagarajan Subhashini S Shanmuganathan Shreeranjana S Mariappan Suresh Kumar SK Kizhakedathil Moni Philip Jacob MPJ Saravanakumar Tamilselvi T

Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences 20210820 2

<h4>Purpose</h4>The enzyme Cyclooxygenases (COX-1 and COX-2) catalyze the formation of prostaglandin, a mediator of the inflammatory pathway. Inflammation related pathological conditions may be alleviated by targeting the Cox enzymes.COX-2 inhibitors that are currently available in the market causes undesirable side effects. Our present study focuses on the in-silico inhibition of COX -2 enzyme by the phytocompounds from Albizia amara and Phyla nodiflora.<h4>Methods</h4>The phytochemicals presen ...[more]

PMID: 34415547

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Project description:IntroductionPhyla nodiflora L. is a perennial herbaceous plant belonging to the Verbenaceae family. It is widely used as an herbal drink to treat many diseases. It has antioxidant, antifungal and anti-inflammatory properties. In traditional medicine, it is used to treat skin infections. However, there is little information on the chemical composition of organic plant extracts. Therefore, the aim of this study was to determine the chemical composition of organic extracts of P. nodiflora L.MethodsIn this study, organic extracts were prepared using a continuous Soxhlet extractor and four different solvents with increasing polarity from nonpolar to polar solvents (petroleum ether, chloroform, ethyl acetate, and isopropanol) to ensure the possibility of extracting a wide range of compounds. GC‒MS analysis was performed to determine the chemical constituents of the organic extracts.ResultsNineteen compounds were identified in the petroleum ether (Et) extract, 14 in the chloroform (Ch) extract, 18 in the ethyl acetate (Ea) extract and 15 in the isopropanol (Is) extract. The most important compounds in the Et extract were 1,1-diethoxyethane (33.9 %) and nonadecane (19.9 %). The most important compound in the Ch extract was octacosane (37.4 %). The most important compounds in the Ea extract were 3-hydroxy-dodecanoic acid (17.7 %) and geranyl isovalerate (15.5 %). The most important compound in the Is extract was behenic acid alcohol (18.6 %). The chemical structures of the major compounds were confirmed by mass spectrometry by studying their fragmentation mechanism and comparing the molecular weights of the resulting fragments with the molecular weights of the peaks present in each mass spectrum.ConclusionsThe results of this study show that the dominant compounds in nonpolar extracts (petroleum ether and chloroform) are hydrocarbons, ethers, epoxides, and silicon compounds, while the dominant compounds in moderately polar extracts (ethyl acetate and isopropanol) are alcohols, carbonyl compounds, and oxygenated terpenes.

Project description:Cyclooxygenase (COX) inhibition is of concern in fish because COX inhibitors (e.g., ibuprofen) are ubiquitous in aquatic systems/fish tissues, and can disrupt synthesis of prostaglandins that modulate a variety of essential biological functions including reproduction. Transcriptomic data and publicly available high throughput toxicity data were utilized to develop putative adverse outcome pathways (AOPs) for molecular initiating event (MIE) of COX inhibition. Effects of a waterborne exposure to indomethacin (IN; 100 Âµg/L), ibuprofen (IB; 200 Âµg/L) and celecoxib (CX; 20 Âµg/L) on liver metabolome and ovarian gene expression (using oligonucleotide microarrays) in sexually mature fathead minnows were examined. Metabolomic profiles of IN, IB and CX were not significantly different from control or one another. Exposure to IB and CX resulted in differential expression of comparable numbers of genes (IB = 433, CX= 545). In contrast, 2558 genes were differentially expressed in IN-treated fish. Functional analyses (canonical pathway and gene set enrichment) indicated extensive effects of IN on prostaglandin synthesis pathway, oocyte meiosis and several other processes consistent with physiological roles of prostaglandins. Transcriptomic data was congruent with apical endpoint data - IN reduced plasma prostaglandin F2 alpha concentrations, and ovarian COX activity, whereas IB and CX did not. Putative AOPs pathways for COX inhibition (MIE) leading to reproductive failure (adverse outcome) via reduction of: 1) ovulation, 2) reproductive behaviors mediated by exogenous and endogenous prostaglandins, and 3) oocyte maturation were developed. Adult fathead minnow were exposed to either 100 Âµg/L indomethacin, 200 Âµg/L ibuprofen, 20 Âµg/L celecoxib or UV-treated Lake Superior (control) water for 96 hours. After exposure, microarray analyses were conducted using the female gonads (n=7-8 per treatment) and metabolomic analyses were conducted using the livers of all the exposed fish.

Dataset Information

An Insilico evaluation of phytocompounds from Albizia amara and Phyla nodiflora as cyclooxygenase-2 enzyme inhibitors.

Purpose

Methods

Results

Conclusion

Publications

An Insilico evaluation of phytocompounds from Albizia amara and Phyla nodiflora as cyclooxygenase-2 enzyme inhibitors.

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