Exploring the therapeutic potential of <i>Annona reticulata</i> extract: molecular docking, dynamics, and ADMET properties for cancer treatment and anti-inflammatory activity
Colorectal cancer remains a global health challenge, prompting the exploration of natural compounds for treatment. <i>Annona reticulata</i> shows promise as a source of activity biomolecules. This study analyzed the dynamics, molecular docking and ADMET properties of the extract, highlighting interaction with inflammatory protein. Key findings include compounds with binding energies of -9.61 and -9.01 kcal/mol for 5fia and 7cx2 receptors. Simulations over 100 ns assessed RMSD, RMSF, SASA, and H-bonding, confirming stability and favorable ADME/toxicity profiles. These results highlight <i>A. reticulata</i> as a promising candidate for developing anti-inflammatory and anticancer drugs.[Figure: see text].
Authors
- Saravanan Pandiaraj (ORCID: https://orcid.org/0000-0002-9744-2926)
- Dhivya Viswanathan
- Mostafizur Rahaman (ORCID: https://orcid.org/0000-0002-5495-1771)
- Thangaraj Pratheep (ORCID: https://orcid.org/0000-0001-8911-8555)
- Palanisamy Prakash (ORCID: https://orcid.org/0000-0002-5934-4874)
- Sankaranarayanan Nagarajan (ORCID: https://orcid.org/0000-0002-8557-0058)
- Govindasamy Rajakumar (ORCID: https://orcid.org/0000-0002-5388-5813)
- Rekha Anantharaman
- Ekambaram Gayathiri
Institutions
- Periyar University (IN)
- Christian Medical College, Vellore (IN)
- National Institute of Technology Manipur (IN)
- King Saud University (SA)
- Department of Biotechnology (IN)
- Planta (RU)
- Autonomous University of Lisbon (PT)
- Saveetha University (IN)
Publication Details
- Journal
- Journal of Asian Natural Products Research
- Published
- 2024-12-13
- DOI
- https://doi.org/10.1080/10286020.2024.2435983
- Citations
- 6
- Primary Topic
- Traditional and Medicinal Uses of Annonaceae
- Type
- article
- Field-Weighted Citation Impact
- 1.77