A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from <i>Tridax procumbens</i> as anticancer drug by in-silico approach.


Lakhera S., Rana M., Devlal K., ÇELİK İ., Yadav R.

Structural chemistry, vol.33, no.3, pp.703-719, 2022 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 3
  • Publication Date: 2022
  • Doi Number: 10.1007/s11224-022-01882-7
  • Journal Name: Structural chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, INSPEC
  • Page Numbers: pp.703-719
  • Keywords: DFT analysis, Molecular Docking, Molecular Dynamics Simulations, MCM7, DENSITY-FUNCTIONAL THERMOCHEMISTRY, NONLINEAR-OPTICAL RESPONSES, NATURAL COMPOUNDS, ACTIVITY SPECTRA, CANCER, OPTIMIZATION, CHALLENGES, PREDICTION, APOPTOSIS, EXTRACTS
  • Erciyes University Affiliated: Yes

Abstract

Tridax procumbens is a flowering plant of the Asteraceae family with a wide range of medicinal uses like anti-inflammatory, anti-diabetic, anti-microbial, immunomodulatory, etc. This study aimed to investigate the anti-cancerous activity of human lung cancer for targeting luteolin, a phytochemical of Tridax procumbens. The computational study has been done for studying the structural properties of luteolin. The drug-likeness of the molecule has been predicted by virtual screening of ADMET properties. The molecular docking technique of the in-silico method is performed to check the complex formation between protein and ligand. The reactivity and stability of the molecule are investigated with the help of molecular dynamics (MD) simulations. In the present work, we have tried to establish a strong candidature of any of the phytochemical of Tridax Procumbens as an inhibitor against human lung cancer.