Chemical Composition, in Vitro Bioactivity Evaluation, in Silico Molecular Docking and ADMET Study of Hypericum scabrum and Hypericum triquetrifolium


TAŞKIN T., Ermanoğlu M., RAYAMAN E., Taşkın D., Atici C. E., ACAR A. G., ...Daha Fazla

Brazilian Archives of Biology and Technology, cilt.67, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 67
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1590/1678-4324-2024240063
  • Dergi Adı: Brazilian Archives of Biology and Technology
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Animal Behavior Abstracts, Aquatic Science & Fisheries Abstracts (ASFA), BIOSIS, Biotechnology Research Abstracts, CAB Abstracts, Veterinary Science Database, Directory of Open Access Journals
  • Anahtar Kelimeler: ADMET, biological activity, HPLC-DAD, Hypericum species, molecular docking
  • Marmara Üniversitesi Adresli: Evet

Özet

Medicinal plants of the genus Hypericum L. have been widely used in both traditional and contemporary medicine for many years. According to the literature antimicrobial, anti-urease, anti-crystallization activities and toxicity studies of petroleum ether, chloroform and methanol extracts from H.scabrum and H. triquetrifolium species have not reported yet. The purpose of this study is to investigate the biological activities of the extracts using in vitro and in silico techniques and to evaluate their chemical composition. The pharmacokinetic characteristics of the substances are also to be ascertained. The results showed that the methanol extracts were rich in total phenolic content. The extracts showed potent anti-urease, anti-crystallization and antimicrobial activity. Methanol extracts didn't show toxicity in the normal cell line (L-929). Also, this work used HPLC-DAD to quantitatively assess the amounts of isorhamnetin, rutin, and chlorogenic acid in methanol extracts from both plants. Docking studies were performed with anticholinesterase, urease, cytochrome P450, lipoxygenase, myeloperoxidase, xanthine oxidase and NADPH enzymes and phenolics by using docking program. With a binding affinity of -10.3 kcal/mol, chlorogenic acid docks to the xanthine oxidase enzyme's active site. Rutin binds to the myeloperoxidase enzyme's active site with a binding affinity of -9,9 kcal/mol. With a binding affinity of -9,4 kcal/mol, the isorhamnetin docks to the active site of the myeloperoxidase enzyme. The drug likeness properties of the phenolics were predicted by SwissADME. According to Lipinski's five guidelines, it was found that the compounds didn'nt exhibit mutagenic and hepatotoxic effects. The findings indicate that methanol extracts exhibit biological activities.