scholarly journals Systems Pharmacology and In Silico Docking Analysis Uncover Association of CA2, PPARG, RXRA, and VDR with the Mechanisms Underlying the Shi Zhen Tea Formula Effect on Eczema

2021 ◽  
Vol 2021 ◽  
pp. 1-17
Author(s):  
Zhen-Zhen Wang ◽  
Yuan Jia ◽  
Kamal D. Srivastava ◽  
Weihua Huang ◽  
Raj Tiwari ◽  
...  
Keyword(s):  
In Silico ◽  
Molecular Mechanisms ◽  
Topical Steroid ◽  
Molecular Targets ◽  
Skin Barrier Function ◽  
Peroxisome Proliferator ◽  
Systems Pharmacology ◽  
Active Compounds ◽  
Docking Analysis ◽  
In Silico Docking

Eczema is a complex chronic inflammatory skin disease impacted by environmental factors, infections, immune disorders, and deficiencies in skin barrier function. Shi Zhen Tea (SZT), derived from traditional Chinese medicine Xiao-Feng-San, has shown to be an effective integrative therapy for treating skin lesions, itching, and sleeping loss, and it facilitates reduction of topical steroid and antihistamine use in pediatric and adult patients with severe eczema. Yet, its active compounds and therapeutic mechanisms have not been elucidated. In this study, we sought to investigate the active compounds and molecular mechanisms of SZT in treating eczema using systems pharmacology and in silico docking analysis. SZT is composed of 4 medicinal herbs, Baizhu (Atractylodis macrocephalae rhizome), Jingjie (Schizonepetae herba), Kushen (Sophorae flavescentis radix), and Niubangzi (Arctii fructus). We first identified 51 active compounds from SZT and their 81 potential molecular targets by high-throughput computational analysis, from which we identified 4 major pathways including Th17 cell differentiation, metabolic pathways, pathways in cancer, and the PI3K-Akt signaling pathway. Through network analysis of the compound-target pathway, we identified hub molecular targets within these pathways including carbonic anhydrase II (CA2), peroxisome proliferator activated receptor γ (PPAR γ), retinoid X receptor α (RXRA), and vitamin D receptor (VDR). We further identified top 5 compounds including cynarine, stigmasterin, kushenol, β-sitosterol, and (24S)-24-propylcholesta-5-ene-3β-ol as putative key active compounds on the basis of their molecular docking scores with identified hub target proteins. Our study provides an insight into the therapeutic mechanism underlying multiscale benefits of SZT for eczema and paves the way for developing new and potentially more effective eczema therapies.

In-silico docking analysis of the active compounds of Murraya koenigii seeds with the modelled protein of unstructured Diabetes genes

2020 ◽  
Vol 13 (12) ◽  
pp. 6163-6169
Author(s):  
Nagesh Kishan Panchal ◽  
S. Jerine Peter ◽  
Pratiksha Chhetri ◽  
Chandrayee Sil ◽  
Alumar Farook A Evan Prince Sabina
Keyword(s):  
In Silico ◽  
Murraya Koenigii ◽  
Active Compounds ◽  
Docking Analysis ◽  
In Silico Docking

scholarly journals In vitro toxicity and in silico docking analysis of two novel selective AH-receptor modulators

2018 ◽  
Vol 52 ◽  
pp. 178-188 ◽  
Author(s):  
Selma Mahiout ◽  
Sara Giani Tagliabue ◽  
Atefeh Nasri ◽  
Iyekhoetin Matthew Omoruyi ◽  
Lars Pettersson ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Toxicity ◽  
Ah Receptor ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Receptor Modulators

scholarly journals ANTI-PARKINSON POTENTIAL OF PERSEA AMERICANA SEED EXTRACTS THROUGH IN-SILICO DOCKING STUDY

2020 ◽  
pp. 152-155
Author(s):  
RACHAEL EVANGELINE ◽  
NIHAL AHMED
Keyword(s):  
Binding Energy ◽  
Hydrogen Bonds ◽  
In Silico ◽  
Water Extract ◽  
Docking Study ◽  
Persea Americana ◽  
Ligand Docking ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Free Binding Energy

Objective: The aim of this study is to investigate the potential of Persea americana extracts for their Anti-Parkinson application through an in-silico docking study. Methods: PubChem and protein data bank databases were used to retrieve 3D structures. AutoDock4 was used to perform protein-ligand docking analysis. PyMOL was used to visualize the docking results. Results: Among the 30 ligand, the highest affinity was demonstrated by Hesperidin with a free binding energy of −6.8 kcal/mol and formation of five hydrogen bonds. The second highest significance was demonstrated by Biphenyl 4-(4-diethylaminobenzylidenamino) with a free binding energy of −5.9 kcal/mol with the formation of 2 hydrogen bonds. Among the three sets of phytochemicals from different solvent extracts, water extract demonstrated the highest potential as Anti-Parkinson active. Conclusion: P. americana extracts were analyzed for their Anti-Parkinson potential, and among the three extracts, the aqueous extract was predicted to have significant Anti-Parkinson potential, based on in silico docking analysis, due to the presence of active phytochemicals such as Hesperidin and others.

Novel Cinnamic Acid Derivatives as Potential PPARδ Agonists for Metabolic Syndrome: Design, Synthesis, Evaluation and Docking Studies

2020 ◽  
Vol 17 (3) ◽  
pp. 338-347
Author(s):  
Ajay Chauhan ◽  
Ajmer S. Grewal ◽  
Deepti Pandita ◽  
Viney Lather
Keyword(s):  
Cinnamic Acid ◽  
In Silico ◽  
Metabolic Disorders ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Oral Glucose ◽  
Peroxisome Proliferator ◽  
Cinnamic Acid Derivatives ◽  
In Silico Docking ◽  
Study Results

Background: Peroxisome proliferator-activated receptor (PPAR) δ is expressed universally in the entire tissues, particularly in those concerned with the lipid metabolism. PPAR δ stimulation alters body’s energy fuel preference to fat from glucose and shows up as an emerging pharmacological target for the treatment of metabolic disorders. Methods: A new series of cinnamic acid derivatives was synthesized and evaluated for the antidiabetic and antiinflammatory activities in the animal models followed by in silico docking studies to determine the binding interactions for the best fit conformations in the binding site of the PPARδ protein. Results: Amongst the synthesized molecules, compound 3 showed higher antidiabetic activity in oral glucose tolerance test and compound 1 showed higher antiinflammatory activity in the carrageenan induced rat paw oedema method. The in vivo study results were supported by the similar in silico molecular docking results. Most of the synthesized derivatives showed drug likeness as depicted via Lipinski’s rule of 5. Conclusion: These molecules can serve as the early hit molecules for the discovery of safe, effective and bioavailable PPARδ agonists for the potential treatment of various metabolic disorders.</P>

scholarly journals In silico, ADMET and Docking Analysis for the Compounds of Chloroform Extract of Tinospora cardifolia (Wild.) Identified by GC-MS and Spectral Analysis for Antidiabetic and Anti-Inflammatory Activity

2022 ◽  
Vol 34 (2) ◽  
pp. 342-354
Author(s):  
D. Senthil Kumar ◽  
D. Karthikeyan ◽  
Biswabara Roy
Keyword(s):  
In Silico ◽  
Glucose Transporter ◽  
Uv Spectroscopy ◽  
Chloroform Extract ◽  
Peroxisome Proliferator ◽  
Glucose Transporter 1 ◽  
Docking Analysis ◽  
Ms Analysis ◽  
In Silico Admet ◽  
Anti Inflammatory

The present study was aimed to phytochemical and GC-MS analysis for chloroform extract of Tinospora cardifolia. The structure of the compounds was further confirmed by UV-spectroscopy and FTIR study. The in silico study like molecular, physico-chemical and drug likeliness property was carried out by computational approaches for the identified molecules. Further toxicity potential and pharmacokinetic profile were also determined. The study was carried out using OSIRIS data warrior and Swiss ADME tools. The docking analysis was carried out for the antidiabetic and anti-inflammatory profiles. The compounds were targeted for α-glucosidase, peroxisome proliferator-activated receptor, glucose transporter-1, cyclo-oxygenase-1 & 2 inhibitions. There were around 12 compounds identified by GC-MS analysis. All the compounds exhibited moderate to good drug likeliness and pharmacokinetic potentials. The molecules showed a good bioactivity score against enzyme receptors. The ADMET prediction showed PGP and CYP-inhibitory effects with the least toxic profile. The docking analysis showed strong binding affinity of [1S-(1α,3aα,4α,6aα)]-1H,3H-furo[3,4-c]furan tetrahydrophenyl (molecule-7) on targeted proteins under investigation.

scholarly journals In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

2020 ◽  
Author(s):  
Shridhar Hiremath ◽  
Vinay Kumar H D ◽  
Nandan M ◽  
Mantesh M ◽  
Shankarappa K S ◽  
...  
Keyword(s):  
In Silico ◽  
Andrographis Paniculata ◽  
Phyllanthus Amarus ◽  
Autodock Vina ◽  
Docking Analysis ◽  
S Protein ◽  
In Silico Docking ◽  
Pharmacokinetic Properties

No therapeutics and vaccines are available against SARS-CoV-2 at present. In the current study we have made an attempt to provide preliminary evidences for interaction of 35 phytochemicals from two plants (<i>Phyllanthus amarus </i>and <i>Andrographis paniculata</i> used in Ayurveda<i>)</i> with SARS-CoV-2 proteins (S protein, 3CLpro, PLpro and RdRp) through <i>in silico</i> docking analysis. The docking was performed with the aid of AutoDock Vina and ADME and other pharmacokinetic properties were predicted using SWISSADME and admetSAR

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