The detailed molecular docking information of CAP with hub proteins.
| Gene symbol | Protein | Functiona | ∆Gb (kcal/mol) | Residues |
|---|---|---|---|---|
| IL6 | Interleukin-6 | The protein is a potent inducer of the acute phase response. | –5.8 | GLU87-LEU90-ASN91-LEU92 PRO93-LYS94-MET95-PHE102-PHE122-LEU193-ILE194-ARG196-SER197-PHE198-LYS199-GLU200-PHE201-LEU202-GLN203-SER204-ARG207 |
| GSK3B | Glycogen synthase kinase-3 beta | Active protein kinase that acts as a negative regulator in the hormonal control of glucose homeostasis. | –4.0 | ARG6-THR7-THR8-SER9 PHE10-ALA11-GLU12-VAL17-GLN18-GLN19-PRO20-SER21-ALA22-PHE23-ASP49-SER66-PHE67-GLY68-LYS85-VAL87-LEU88-GLN89-ASP90-LYS91-ARG92-PHE93-LYS94-ASN95-ARG96-GLU97-LEU98-GLN99-ARG102-PHE115-TYR117-VAL126-PHE201-GLY202-ALA204 |
| CASP3 | Caspase 3 | The protein plays a central role in the execution phase of cell apoptosis. | –6.5 | MET61-THR62-SER63 HIS121-GLY122-GLU123-PHE128-CYS163-LEU168-TYR204-SER205-TRP206-ARG207-ASN208-SER209-TRP214-SER249-PHE250-SER251-PHE252-ASP253-PHE256 |
| BCL2 | Apoptosis regulator Bcl-2 | An integral outer mitochondrial membrane protein that blocks the apoptotic death of some cells. | –5.1 | SER97 ARG98 SER99-ALA100-PRO101-PRO102-ASN103-LEU104-TRP105-ALA106-ALA107-GLN108-ARG109-TYR110-GLY111-ARG112-GLU113-ARG115-ARG116 |
| ESR1 | Estrogen receptor 1 | An estrogen receptor and ligand-activated transcription factor. | –8.4 | MET343-LEU345-LEU346-THR347-LEU349-ALA350-GLU353-TRP383-LEU384-LEU387-MET388-GLY390-LEU391-ARG394-LEU402-LEU403-PHE404-MET421-ILE424-PHE425-LEU428-GLY521-MET522-HIS524-LEU525-LEU540 |
| SIRT1 | Sirtuin 1 | Studies suggest that the human sirtuins may function as intracellular regulatory proteins with mono-ADP-ribosyltransferase activity. | –8.7 | GLY261-ALA262-GLY263-ASP272-PHE273-ARG274-SER275-TYR280-GLN294-PHE297-GLN345-ASN346-ILE347-HIS363-GLY364-ILE411-VAL412-PHE413-PHE414-GLY415-GLU416-LEU418-GLY440-SER441-SER442-LEU443-LYS444-VAL445-ARG446-PRO447-ASN465-ARG466-GLU467 |
| NGF | Nerve growth factor | Protein involved in the regulation of growth and the differentiation of sympathetic and specific sensory neurons. | –6.8 | LEU44-ALA47-LEU48-ARG50-ALA51-ALA54-PRO55-ALA56-ALA57-ALA58-ILE59-ALA60-ARG81-LEU82-ARG83-SER84-ASP151-ILE152-LYS153-THR206-PHE207-VAL208-LYS209-ASP214-GLN217-ALA219-TRP220-ARG221-PHE222 |
| IGF1 | Insulin-like growth factor 1 | Protein is involved in mediating growth and development. | –6.4 | LEU35-LEU37-CYS38-LEU39-THR41-PHE42 SER45-LEU53-GLU57-LEU58-ASP60-ALA61-PHE64-VAL65-CYS95-CYS96-ARG98-SER99-CYS100-ASP101-LEU102-LEU105 |
| HMOX1 | Heme oxygenase 1 | An enzyme in heme catabolism. | –7.1 | LEU17-LYS18-GLU19-THR21-LYS22-HIS25-THR26-ALA28-GLU29-MET34-GLN38-VAL50-LEU54-TYR58-TYR114-TYR134-THR135-ARG136-TYR137-LEU138-GLY139-ASP140-SER142-GLY143-GLY144-VAL146-LEU147-ILE150-PHE166-PHE167-ARG183-PHE207-ASN210-PHE214-LEU272-LEU274-SER275-PHE276 |
a: Information is taken from the National Library of Medicine (NIH) page; b: the outcomes represent the values with a high binding activity.
The supplementary tables for this article are available at: https://www.explorationpub.com/uploads/Article/file/1004132_sup_1.pdf.
Luis Antonio Ramirez-Contreras (CVU: 1319432), Luis Alfonso Hernández-Villaseñor (CVU: 629990), and Salvador Hernández-Estrada (CVU: 1319414) gratefully acknowledge the financial support for the scholarship from SECIHTI-México for Doctoral studies in the Biociencias program from the Centro Universitario de Los Altos (CUALTOS) of the University of Guadalajara. Andrés Frausto de Alba (CVU: 1272002) gratefully acknowledges the financial support for the scholarship from SECIHTI-México for Doctoral studies in the Ciencia y Tecnología program from the Centro Universitario de Los Lagos (CULAGOS) of the University of Guadalajara. Thanks to the Instituto de Investigación en Ciencias Médicas from CUALTOS for the infrastructure support, the Molecular Modelling and Materials area from Centro Universitario de Los Lagos (CULAGOS), and the University of Guadalajara’s Data Analysis and Supercomputing Centre (CADS) for the computational and technical support provided through the Leo Atrox supercomputer.
LARC: Conceptualization, Methodology, Software, Formal analysis, Investigation, Data curation, Writing—original draft, Writing—review & editing, Visualization. LMAE: Conceptualization, Validation, Investigation, Resources, Writing—original draft, Writing—review & editing, Visualization, Supervision. SHE: Validation, Investigation, Writing—review & editing, Visualization. LAHV: Validation, Investigation, Writing—review & editing, Visualization. JMSJ: Validation, Writing—original draft, Writing—review & editing, Visualization, Supervision. LHH: Validation, Investigation, Resources, Visualization, Supervision. GCH: Validation, Investigation, Resources, Visualization, Supervision. AFdA: Methodology, Software, Validation, Formal analysis, Investigation, Data curation, Writing—original draft, Writing—review & editing, Visualization. All authors have read and agreed to the published version of the manuscript.
The authors declare that they have no conflicts of interest.
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Data related to capsaicin targets, Parkinson’s disease targets, and Alzheimer’s disease targets, among other data, supporting the findings of this study are available from the corresponding author upon reasonable request.
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