Keyword search (4,163 papers available)

"Peslherbe GH" Authored Publications:

Title Authors PubMed ID
1 Synthesis and Acidic pH-Responsive Disassembly of Dual-Location Shell-Sheddable/Core-Degradable Block Copolymer Nanoassemblies and Their Controlled Drug Delivery Andrade-Gagnon B; Casillas-Popova SN; Shamekhi M; Bairagi K; Peslherbe GH; Oh JK; 41524627
CHEMBIOCHEM
2 Molecular docking for screening chemicals of environmental health concern: insight from a case study on bisphenols Norouzi S; Nahmiach N; Perez G; Zhu Y; Peslherbe GH; Muir DCG; Zhang X; 40970403
CHEMBIOCHEM
3 Development of dual acid-visible light-degradable core-crosslinked nanogels with extended conjugate aromatic imines for enhanced drug delivery Bairagi K; Shamekhi M; Tountas I; Letourneau N; Peslherbe GH; Piekny A; Oh JK; 40637173
BIOLOGY
4 High-throughput screening and DFT characterization of bimetallic alloy catalysts for the nitrogen reduction reaction Shamekhi M; Toghraei A; Guay D; Peslherbe GH; 40626812
PHYSICS
5 Comprehensive DFT investigation of small-molecule adsorption on the paradigm M-MOF-74 family of metal-organic frameworks Jodaeeasl N; Wang S; Hu A; Peslherbe GH; 39829319
CERMM
6 Modeling predicts facile release of nitrite but not nitric oxide from the thionitrate CH3SNO2 with relevance to nitroglycerin bioactivation Parmar V; Orabi EA; English AM; Peslherbe GH; 39738238
CERMM
7 Theoretical evidence that Cu(I) complexation promotes degradation of S-nitrosothiols Toubin C; Yeung DY; English AM; Peslherbe GH; 12475301
CERMM
8 Quantum effects on the free energy of ionic aqueous clusters evaluated by nonequilibrium computational methods Hernández de la Peña L; Peslherbe GH; 20377185
CERMM
9 Mechanically induced generation of highly reactive excited-state oxygen molecules in cluster scattering Nguyen TN; Timerghazin QK; Vach H; Peslherbe GH; 21322678
CERMM
10 Conformational analysis of 18-azacrown-6 and its bonding with late first transition series divalent metals: insight from DFT combined with NPA and QTAIM analyses Varadwaj PR; Varadwaj A; Peslherbe GH; Marques HM; 21961695
CERMM
11 Photoinduced electron transfer and solvation dynamics in aqueous clusters: comparison of the photoexcited iodide-water pentamer and the water pentamer anion Mak CC; Timerghazin QK; Peslherbe GH; 22466252
CHEMBIOCHEM
12 Effective simulations of gas diffusion through kinetically accessible tunnels in multisubunit proteins: O2 pathways and escape routes in T-state deoxyhemoglobin Shadrina MS; English AM; Peslherbe GH; 22690872
CERMM
13 An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides Varadwaj PR; Varadwaj A; Peslherbe GH; 22696309
CERMM
14 Substituent effects in the absorption spectra of phenol radical species: origin of the redshift caused by 3,5-dimethoxyl substitution Zhang L; Muchall HM; Peslherbe GH; 23216064
CHEMBIOCHEM
15 Computational investigation of the hydration of alkyl diammonium chlorides and their effect on THF/water phase separation Jahangiri S; Mercer SM; Jessop PG; Peslherbe GH; 23789929
CHEMBIOCHEM
16 Photoexcitation and charge-transfer-to-solvent relaxation dynamics of the I(-)(CH3CN) complex Mak CC; Timerghazin QK; Peslherbe GH; 23819756
CHEMBIOCHEM
17 Relaxation pathways of photoexcited iodide-methanol clusters: a computational investigation Mak CC; Peslherbe GH; 24922343
CHEMBIOCHEM
18 Insights into dietary phytochemicals targeting Parkinson's disease key genes and pathways: A network pharmacology approach Sasikumar DSN; Thiruselvam P; Sundararajan V; Ravindran R; Gunasekaran S; Madathil D; Kaliamurthi S; Peslherbe GH; Selvaraj G; Sudhakaran SL; 38460310
CHEMBIOCHEM
19 Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence-II Wei D; Peslherbe GH; Selvaraj G; Wang Y; 38136606
CHEMBIOCHEM
20 Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence-I Wei D; Peslherbe GH; Selvaraj G; Wang Y; 36551273
CHEMBIOCHEM
21 Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19 Kaliamurthi S; Selvaraj G; Selvaraj C; Singh SK; Wei DQ; Peslherbe GH; 34209188
CHEMBIOCHEM
22 Are the Allergic Reactions of COVID-19 Vaccines Caused by mRNA Constructs or Nanocarriers? Immunological Insights Selvaraj G; Kaliamurthi S; Peslherbe GH; Wei DQ; 34021862
CHEMBIOCHEM
23 Identifying potential drug targets and candidate drugs for COVID-19: biological networks and structural modeling approaches Selvaraj G; Kaliamurthi S; Peslherbe GH; Wei DQ; 33968364
CERMM
24 Circulating miR-1246 Targeting UBE2C, TNNI3, TRAIP, UCHL1 Genes and Key Pathways as a Potential Biomarker for Lung Adenocarcinoma: Integrated Biological Network Analysis Huang S; Wei YK; Kaliamurthi S; Cao Y; Nangraj AS; Sui X; Chu D; Wang H; Wei DQ; Peslherbe GH; Selvaraj G; Shi J; 33050659
CHEMBIOCHEM
25 Computational insight into hydrogen persulfide and a new additive model for chemical and biological simulations Orabi EA; Peslherbe GH; 31297500
CHEMBIOCHEM

 

Title:Insights into dietary phytochemicals targeting Parkinson's disease key genes and pathways: A network pharmacology approach
Authors:Sasikumar DSNThiruselvam PSundararajan VRavindran RGunasekaran SMadathil DKaliamurthi SPeslherbe GHSelvaraj GSudhakaran SL
Link:https://pubmed.ncbi.nlm.nih.gov/38460310/
DOI:10.1016/j.compbiomed.2024.108195
Publication:Computers in biology and medicine
Keywords:BaicaleinCREBBPDopaminergic neuronsEP300ERK2MAPK1MD simulationsNetwork pharmacologyParkinson's diseaseRasagiline
PMID:38460310 Category: Date Added:2024-03-10
Dept Affiliation: CHEMBIOCHEM
1 Integrative Multiomics Lab, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore, TN, 632014, India.
2 Department of Biotechnology, Indian Institute of Technology (Madras), Chennai, TN, 600036, India.
3 Department of Biotechnology, Dwaraka Doss Goverdhan Doss Vaishnav College, Chennai, TN, 600106, India.
4 Jindal Institute of Behavioral Sciences, O.P Jindal Global University, Sonipat, Haryana, 131001, India.
5 Centre for Research in Molecular Modeling (CERMM), Department of Chemistry and Biochemistry, Concordia University, Loyola Campus, Montreal, QC, H4B 1R6, Canada.
6 Centre for Research in Molecular Modeling (CERMM), Department of Chemistry and Biochemistry, Concordia University, Loyola Campus, Montreal, QC, H4B 1R6, Canada; Bioinformatics Unit, Department of Biomaterials, Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS) University, Chennai, TN, 600077, India. Electronic address: gurudeeban.selvaraj@concordia.ca.
7 Integrative Multiomics Lab, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore, TN, 632014, India. Electronic address: ssajithalulu@vit.ac.in.

Description:

Parkinson's disease (PD) is a complex neurological disease associated with the degeneration of dopaminergic neurons. Oxidative stress is a key player in instigating apoptosis in dopaminergic neurons. To improve the survival of neurons many dietary phytochemicals have gathered significant attention recently. Thus, the present study implements a comprehensive network pharmacology approach to unravel the mechanisms of action of dietary phytochemicals that benefit disease management. A literature search was performed to identify ligands (i.e., comprising dietary phytochemicals and Food and Drug Administration pre-approved PD drugs) in the PubMed database. Targets associated with selected ligands were extracted from the search tool for interactions of chemicals (STITCH) database. Then, the construction of a gene-gene interaction (GGI) network, analysis of hub-gene, functional and pathway enrichment, associated transcription factors, miRNAs, ligand-target interaction network, docking were performed using various bioinformatics tools together with molecular dynamics (MD) simulations. The database search resulted in 69 ligands and 144 unique targets. GGI and subsequent topological measures indicate histone acetyltransferase p300 (EP300), mitogen-activated protein kinase 1 (MAPK1) or extracellular signal-regulated kinase (ERK)2, and CREB-binding protein (CREBBP) as hub genes. Neurodegeneration, MAPK signaling, apoptosis, and zinc binding are key pathways and gene ontology terms. hsa-miR-5692a and SCNA gene-associated transcription factors interact with all the 3 hub genes. Ligand-target interaction (LTI) network analysis suggest rasagiline and baicalein as candidate ligands targeting MAPK1. Rasagiline and baicalein form stable complexes with the Y205, K330, and V173 residues of MAPK1. Computational molecular insights suggest that baicalein and rasagiline are promising preclinical candidates for PD management.





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