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Network pharmacology and molecular docking study of the active ingredients in Saptasaram kashayam for the treatment of Polycystic ovary syndrome

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Title Network pharmacology and molecular docking study of the active ingredients in Saptasaram kashayam for the treatment of Polycystic ovary syndrome
 
Creator Rani, T Santh
Lakshmi, P Premitha Rajya
Devi, Ch Manga
 
Subject Molecular docking
Network pharmacology
Poly herbal formulation
Polycystic ovary syndrome
Saptasaram kashayam
Traditional medicine
 
Description 108-121
Polycystic Ovary Syndrome (PCOS) is one of the most prevalent endocrine disorder in women of reproductive age
characterized by hyperandrogenism (HA). Current treatment options for PCOS are either with adverse effects or ineffective.
Saptasaram kashayam (SK), an ayurvedic formulation is often been a safe traditional alternative medicine to improve the
PCOS symptoms as well as its pathological development. However, its principle phytoconstituents or underlying
mechanisms have not been investigated. In order to achieve this, the current study systematically utilized computational
tools, network pharmacology approaches and molecular docking studies. All identified phytoconstituents of SK were
screened by QikProp ADME prediction and 47 were selected based on oral bioavailability and drug likeliness scores. Their
3D structures were submitted to three online target fishing webservers PharmMapper, ChemMapper and Swiss Target
Prediction which produced 1084 biological targets for SK comprehensively. 350 known PCOS therapeutic targets were
retreived as common targets from three different interrogative disease centric bioinformatic platforms DisGeNET, OMIM
and GeneCards. Intersection of 1084 biological targets of SK and 350 PCOS therapeutic targets produced, 88 potential
therapeutic targets of SK against PCOS. STRING PPI and Compound-Target-Pathway networks were constructed and
analysed using Cytoscape software. GO & KEGG pathway enrichment analysis was performed using DAVID database. 15
PCOS therapeutic target proteins were short listed from network analysis report- PIK3CA, PDPK1, AKT1, PIK3R1,
STAT3, MAPK1, MAPK3, EGFR, AR, ESR1, ESR2, SHGB, NOS3, F2 & CREBBP. Targets that were likely to be
inhibited/modulated by SK for treatment of PCOS were docked against the screened phytoconstituents and their respective
standard inhibitors using GLIDE-SP of Schrodinger suite, Maestro version- 13.0. Results showed that Quercetin, Catechin,
Boeravinone J, Genistein, Protocatechuic Acid, Gentisic Acid, Xanthoarnol, Luteolin, Boeravinone F, Tyrosine,
Kaempferol, Dalbergioidin, etc exhibited good binding affinities when compared to standard drugs and might be responsible
for synergistic/additive protective effect of SK against PCOS. Meanwhile PI3K-Akt signaling pathway, Prolactin signaling
pathway, AGE-RAG diabetic complications, HIF-1 signaling pathway and Estrogen signaling pathway were found to be
involving the hub genes of interest and in this way, they might be intervened during treatment of PCOS by SK. Present
study succeeded in identifying the drug like principle phytoconstituents, probable PCOS therapeutic targets and the
underlying molecular mechanism of SK apart from providing reliable evidence for therapeutic potential of SK against
PCOS. However further validation by in vitro and in vivo investigations is necessary.
 
Date 2023-01-25T06:53:30Z
2023-01-25T06:53:30Z
2023-01
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/61256
https://doi.org/10.56042/ijbb.v60i2.70684
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.60(02) [February 2023]