Your browser doesn't support javascript.
loading
Exploring the sedative properties of natural molecules from hop cones (Humulus lupulus) as promising natural anxiolytics through GABA receptors and the human serotonin transporter.
Belal, Amany; Elballal, Mohammed S; Al-Karmalawy, Ahmed A; Hassan, Ahmed H E; Roh, Eun Joo; Ghoneim, Mohammed M; Ali, Mohamed A M; Obaidullah, Ahmad J; Alotaibi, Jawaher M; Shaaban, Salwa; Elanany, Mohamed A.
Afiliación
  • Belal A; Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, Taif, Saudi Arabia.
  • Elballal MS; Department of Biochemistry, Faculty of Pharmacy, Badr University in Cairo (BUC), Cairo, Egypt.
  • Al-Karmalawy AA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta, Egypt.
  • Hassan AHE; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ahram Canadian University, Giza, Egypt.
  • Roh EJ; Deparment of Medicinal Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura, Egypt.
  • Ghoneim MM; Chemical and Biological Integrative Research Center, Korea Institute of Science and Technology (KIST), Seoul, Republic of Korea.
  • Ali MAM; Division of Bio-Medical Science and Technology, University of Science and Technology, Daejeon, Republic of Korea.
  • Obaidullah AJ; Department of Pharmacy Practice, College of Pharmacy, Almaarefa University, Ad Diriyah, Saudi Arabia.
  • Alotaibi JM; Department of Biology, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia.
  • Shaaban S; Department of Biochemistry, Faculty of Science, Ain Shams University, Cairo, Egypt.
  • Elanany MA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Front Chem ; 12: 1425485, 2024.
Article en En | MEDLINE | ID: mdl-39050372
ABSTRACT
This research work aimed to identify the main components that are responsible for the sedative properties of hop cones and allocate their targets. This investigation was performed through molecular docking, molecular dynamic simulations, root mean square fluctuation (RMSF) analysis, and DFT calculation techniques. The tested compounds from Humulus lupulus were compared to diazepam and paroxetine. Molecular docking showed that two-thirds of the compounds had a good affinity to gamma-aminobutyric acid (GABA), outperforming diazepam, while only three surpassed paroxetine on the SERT. Compounds 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one (5) and (S,E)-8-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (15) showed stable binding and favorable energy parameters, indicating their potential for targeting GABA receptors and the SERT. This study provides a basis for future clinical research on these promising compounds.
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Front Chem Año: 2024 Tipo del documento: Article País de afiliación: Arabia Saudita Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Front Chem Año: 2024 Tipo del documento: Article País de afiliación: Arabia Saudita Pais de publicación: Suiza