# Four New Perforane-Type Sesquiterpenes from Laurencia obtusa (Hudson) J.V. Lamouroux as Potent Lung Cancer Inhibitors: Isolation, Structure Elucidation, Cytotoxicity, Molecular Docking, Dynamics, and ADME Studies

## TL;DR

Researchers discovered four new sesquiterpenes from a red alga that show strong potential as lung cancer inhibitors.

## Contribution

The study identifies four new perforane-type sesquiterpenes with potent anticancer activity and favorable drug properties.

## Key findings

- Four new perforane-type sesquiterpenes were isolated and structurally elucidated from Laurencia obtusa.
- The compounds showed significant antiproliferative effects against human lung cancer cells (A549).
- Molecular docking and dynamics simulations indicated strong binding to key oncogenic receptors.

## Abstract

The red alga genus Laurencia (Rhodomelaceae)
is a prolific source of halogenated secondary metabolites, particularly
sesquiterpenes with diverse carbon skeletons and significant biological
activities. In this study, four new perforane-type sesquiterpenes
(1–4), including two halogenated
and two nonhalogenated compounds, were isolated from Laurencia obtusa (Hudson) J. V. Lamouroux. Their
chemical structures were elucidated using comprehensive spectroscopic
techniques, including 1D- and 2D-NMR, and LC-HRMS. The cytotoxic potential
of the isolated compounds was evaluated against human lung adenocarcinoma
(A549) cells, revealing notable antiproliferative effects. To explore
the molecular basis of their activity, molecular docking and molecular
dynamics simulations were performed targeting key oncogenic receptors
VEGFR1, VEGFR2, and EGFR. The results demonstrated strong binding
affinities and stable interactions within the active sites of these
targets. Furthermore, ADMET analyses predicted favorable pharmacokinetic
profiles and acceptable toxicity parameters for the isolated compounds.
These findings suggest that the newly identified perforane-type sesquiterpenes
from L. obtusa hold promise as potential
candidates for the development of novel anticancer agents targeting
lung cancer.