Skip to content
Research Article Open access CC BY 4.0

Computational Design of New Analogues from Lyngbyastatin-2 against Epidermal Growth Factor Receptor (EGFR) through Molecular Docking

Rajendran Vijayakumar, Faiz Alfaiz, Mohammad Saleh Al-Aboody, Muniraj Sangeetha, Muniraj Menakha

Journal of Pharmaceutical Research International · pp. 1–10 · Published 21 Jan 2020

10.9734/jpri/2019/v31i630382

Abstract

Cyanobacteria are considered as a rich source of secondary metabolites with potential applications in oncology to find out new therapeutic agents to suppress cancer. Lyngbyastatin-2 is a secondary metabolite from marine cyanobacteria and has antimicrobial and anticancer properties. It acts as an inhibitor molecule against cancer cells. In the present study, Lyngbyastatin-2 a bioactive compound from Lyngbya majuscula was selected as a ligand and four types of analogues were prepared using ChemDraw software. These analogues docked with Epidermal Growth Factor Receptor (EGFR), which is key molecule play a major role in ovarian cancer using Hex 8.0.0 molecular docking method. Among 4 analogues tested, Lyngbyastatin-2 analogue-1 (L2A1) showed high energy bonding (-618.27 KJ/mol) with EFGR molecule and considered as an effective inhibitor molecule to treat ovarian cancer based on e-values. A strong chemical interaction observed between EGFR protein and L2A1 ligand molecules and it may be leads to improve the efficiency of inhibitor. This study is the first attempt to analyze the analogues of lyngbyastatin-2 with EGFR and further in vitro, in vivo studies are required to prove its anticancer potential against ovarian cancer based on the predictions of in-silico studies.

Lyngbyastatin-2 analogues ChemDraw ovarian cancer molecular docking EGFR.

References (21)

  1. 1 Epidermal Growth Factor Receptor Cell Proliferation Signaling Pathways [DOI]
  2. 2 Precursor lesions of ovarian epithelial malignancy [DOI]
  3. 3 Ovarian Cancers: Genetic Abnormalities, Tumor Heterogeneity and Progression, Clonal Evolution and Cancer Stem Cells [DOI]
  4. 4 Epithelial ovarian cancer: An overview [DOI]
  5. 5 Targeting the Epidermal Growth Factor Receptor in Epithelial Ovarian Cancer: Current Knowledge and Future Challenges [DOI]
  6. 6 Anatomy of enzyme channels [DOI]
  7. 7 Gene amplification, mutation, and protein expression of EGFR and mutations of ERBB2 in serous ovarian carcinoma [DOI]
  8. 8 Lyngbyastatins 5–7, Potent Elastase Inhibitors from Floridian Marine Cyanobacteria, Lyngbya spp. [DOI]
  9. 9 Lyngbyastatin 4, a Dolastatin 13 Analogue with Elastase and Chymotrypsin Inhibitory Activity from the Marine Cyanobacterium Lyngbya confervoides [DOI]
  10. 10 Kempopeptins A and B, Serine Protease Inhibitors with Different Selectivity Profiles from a Marine Cyanobacterium, Lyngbya sp. [DOI]
  11. 11 Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer [DOI]
  12. 12 Safe and targeted anticancer therapy for ovarian cancer using a novel class of curcumin analogs [DOI]
  13. 13 Epidermal Growth Factor Receptor Expression in Serous Ovarian Carcinoma: An Immunohistochemical Study With Galectin-3 and Cyclin D1 and Outcome [DOI]
  14. 14 The emerging role of epidermal growth factor receptor inhibitors in ovarian cancer [DOI]
  15. 15 Homology Model and Docking-Based Virtual Screening for Ligands of Human Dyskerin as New Inhibitors of Telomerase for Cancer Treatment [DOI]
  16. 16 Computational cancer biology: education is a natural key to many locks [DOI]
  17. 17 Docking Studies reveal Phytochemicals as the long searched Anticancer Drugs for Breast Cancer [DOI]
  18. 18 Molecular Modeling and Docking Analysis of CYP1A1 Associated with Head and Neck Cancer to Explore its Binding Regions [DOI]
  19. 19 Docking Studies on Anticancer Drugs for Breast Cancer Using Hex
  20. 20 Identifying the novel inhibitors of lysine-specific demethylase 1 (LSD1) combining pharmacophore-based and structure-based virtual screening [DOI]
  21. 21 Synthesis and Anticancer Properties of Novel Truncated Carbocyclic Nucleoside Analogues [DOI]

Cited by 2

A Computational Outlook on the Potential of Cyanobacteria in Cancer Treatment and Drug Discovery

Sameen Masroor, Yukti Sabikhi, Chhavi Dudeja · 2025 International Conference on Cognitive Computing in Engineering, Communications, Sciences and Biomedical Health Informatics (IC3ECSBHI) · 2025

Showing 1 of 2 known citations — external sources report more than can currently be individually listed.

Article metrics

Real usage data collected on this platform.

11

Page views

0

PDF downloads

1

Outbound clicks

2

Citations

Views over time

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

Traffic sources

Referring site, by host.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.