Startseite Naturwissenschaften Investigating the bioactive compounds from Capsicum annum as a probable alternative therapy for prostate cancer treatment: a structure-based drug design approach
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Investigating the bioactive compounds from Capsicum annum as a probable alternative therapy for prostate cancer treatment: a structure-based drug design approach

  • Misbaudeen Abdul-Hammed , Ibrahim Olaide Adedotun , Ubeydat Temitope Ismail , Saheed Ademola Ayankoso , Roqeebah Abdul-razaq , Monsurat Olajide und Teslim Alabi Lawal
Veröffentlicht/Copyright: 24. April 2024
Pure and Applied Chemistry
Aus der Zeitschrift Pure and Applied Chemistry Band 96 Heft 5

Abstract

Prostate cancer remains a significant global health challenge, necessitating the exploration of novel therapeutic approaches. Androgen receptor (AR) signaling plays a critical role in prostate cancer progression and is a primary target for therapy. This study investigates the potential of phytochemicals from Capsicum annuum (Bell pepper) along with two common standand drugs (Apalutamide and Enzalutamide) as inhibitors of the human androgen receptor (AR) and prostate-specific membrane antigen (PSMA). Utilizing computer-aided drug design techniques, molecular docking studies were conducted to evaluate the binding affinities of selected ligands against AR (PDB ID: 1XOW) and PSMA (PDB ID: 2XEI), their ADMET properties, drug-likeness, oral bioavailability, and bioactivity profiles were also examined. Coumaroylquinic acid and 5-O-caffeoylquinic acid methyl-ester emerged as top-performing ligands, demonstrating strong binding affinities of −9.4 kcal/mol and −9.2 kcal/mol, respectively, against PSMA. Additionally, molecular dynamics simulations provided insights into the stability of protein-ligand complexes, with Coumaroylquinic acid exhibiting a stable binding conformation throughout the simulation. These findings suggest the potential of C. annuum phytochemicals, particularly Coumaroylquinic acid and 5-O-caffeoylquinic acid methyl-ester, as promising inhibitors of PSMA. Moreover, other ligands (Caffeoylglucoside and 1-O-galloyl-beta-d-glucose) identified in the study demonstrate interactions with AR, highlighting a multifaceted approach to prostate cancer treatment. Overall, this study underscores the potential of C. annuum phytochemicals as a source of novel therapeutic agents for prostate cancer, laying the groundwork for further lead optimization efforts.

Keywords: VCCA-2023
Corresponding author: MisbaudeenAbdul-Hammed, Pure and applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria, e-mail:
Article note: A collection of invited papers based on presentations at the Virtual Conference on Chemistry and its Applications 2023 (VCCA-2023).

Acknowledgments

The authors acknowledged all the members of Computational and Biophysical Chemistry Research Group, under the mentorship and supervision of Prof. Misbaudeen Abdul-Hammed of the Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso Nigeria.

  1. Research ethics: Not applicable.

  2. Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission. Misbaudeen Abdul-Hammed: Conceptualization, methodology, investigation, Supervision, writing – review & editing, project administration. Ibrahim Olaide Adedotun: Methodology, investigation, Supervision. Ubeydat Temitope Ismail: Methodology, investigation, data analysis, visualization, writing – original draft, writing – review & editing. Saheed Ademola Ayankoso: Investigation, data curation. Roqeebah Abdul-razaq: Investigation, data curation. Monsurat Olajide: Investigation, data curation, writing – review & editing. Teslim Alabi Lawal: writing – review & editing.

  3. Competing interests: The authors state no conflict of interest.

  4. Research funding: None declared.

  5. Data availability: The raw data can be obtained on request from the corresponding author.

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Published Online: 2024-04-24
Published in Print: 2024-05-27

© 2024 IUPAC & De Gruyter

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Special topic papers
  4. Ozone-initiated degradation of 1,2-dichlorobenzene over ceria-supported manganese, nickel, vanadium and iron catalysts
  5. The effect of chemical modification using citraconic anhydride on the stability of α-amylase from Aspergillus fumigatus
  6. Decarbonizing our environment via the promotion of biomass methanation in developing nations: a waste management tool
  7. Maximising the consistency of the presentation of the molecular level with its quantum mechanical description: challenges and opportunities
  8. The amide group and its preparation methods by acid-amine coupling reactions: an overview
  9. Surface tension measurement of FAP-based ionic liquid pendant drops in a high vacuum/gas cell
  10. Investigating the bioactive compounds from Capsicum annum as a probable alternative therapy for prostate cancer treatment: a structure-based drug design approach
  11. Crucial role of the internalisation of the distinction between dependent and independent variables for clearer chemistry understanding
  12. 3-(4-methoxyphenyl) acrylic acid halts redox imbalance and modulate purinergic enzyme activity in iron-induced testicular injury
  13. Computational study on reactivity, aromaticity, and absorption spectra of chrysene: effect of BN doping and substituents
  14. Health benefit of lipid composition of orange (Citrus sinensis) fruit pulp at different maturation stages
https://doi.org/10.1515/pac-2023-1111
Schlagwörter für diesen Artikel
VCCA-2023

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Special topic papers
  4. Ozone-initiated degradation of 1,2-dichlorobenzene over ceria-supported manganese, nickel, vanadium and iron catalysts
  5. The effect of chemical modification using citraconic anhydride on the stability of α-amylase from Aspergillus fumigatus
  6. Decarbonizing our environment via the promotion of biomass methanation in developing nations: a waste management tool
  7. Maximising the consistency of the presentation of the molecular level with its quantum mechanical description: challenges and opportunities
  8. The amide group and its preparation methods by acid-amine coupling reactions: an overview
  9. Surface tension measurement of FAP-based ionic liquid pendant drops in a high vacuum/gas cell
  10. Investigating the bioactive compounds from Capsicum annum as a probable alternative therapy for prostate cancer treatment: a structure-based drug design approach
  11. Crucial role of the internalisation of the distinction between dependent and independent variables for clearer chemistry understanding
  12. 3-(4-methoxyphenyl) acrylic acid halts redox imbalance and modulate purinergic enzyme activity in iron-induced testicular injury
  13. Computational study on reactivity, aromaticity, and absorption spectra of chrysene: effect of BN doping and substituents
  14. Health benefit of lipid composition of orange (Citrus sinensis) fruit pulp at different maturation stages
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