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Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling
Sk Injamamul Islam1, Sheikh Sunzid Ahmed2, Sarower Mahfuj3
1BioMac Lab, Dhaka, Bangladesh. injamamulislam017@gmail.com.
Abstract:
The etiology of cervical cancer in women is attributed to the continuous infection of the human papillomavirus (HPV). The high costs and side effects of standard treatments and the limited efficacy of HPV vaccination have led to a quest for novel, cost-effective cervical cancer treatments, particularly in middle- and low-income countries. Therefore, our objective was to evaluate the capacity of marine seaweed compounds to hinder the activity of the cervical cancer E6 Oncoprotein. The Seaweed Metabolite Database was evaluated for its ability to inhibit E6 Oncoprotein functions by high throughput virtual screening. The investigations included molecular docking, ADMET test, MD simulation, and MM/GBSA analysis to identify three lead seaweed drug-like compounds: BC008 (-8.9 kcal/mol), RL379 (-8.9 kcal/mol), and BC014 (-8.7 kcal/mol). All of the leading candidates had positive characteristics in terms of pharmacokinetics, pharmacodynamics, and toxicity. The molecular dynamics simulation of the apoprotein, control drug, and lead compounds revealed the superior structural stability and uniformity of the main drug candidates. The MM/GBSA study revealed that the BC008-protein complex exhibited the most significant free binding energy, with a value of -57.41 kcal/mol. In the end, the findings derived from this investigation might provide a basis for developing innovative anticancer treatments.
Insights
Marine seaweed compounds show promise as novel cervical cancer treatments by inhibiting the human papillomavirus (HPV) E6 oncoprotein. These cost-effective drug candidates demonstrate favorable pharmacokinetic and toxicity profiles.
Area of Science:
- Oncology
- Pharmacology
- Marine Biotechnology
Background:
- Cervical cancer is primarily caused by persistent human papillomavirus (HPV) infection.
- Current treatments face challenges with cost, side effects, and limited HPV vaccine efficacy.
- There is a critical need for accessible and effective cervical cancer therapies, especially in low-resource settings.
Purpose of the Study:
- To investigate the potential of marine seaweed compounds to inhibit the cervical cancer E6 oncoprotein.
- To identify novel, cost-effective therapeutic agents derived from marine sources.
Main Methods:
- High-throughput virtual screening of the Seaweed Metabolite Database.
- In silico analyses including molecular docking, ADMET prediction, molecular dynamics (MD) simulation, and MM/GBSA calculations.
- Evaluation of lead compounds for drug-like properties, stability, and binding affinity.
Main Results:
- Three lead seaweed compounds (BC008, RL379, BC014) were identified with potent E6 oncoprotein inhibition.
- These compounds exhibited favorable pharmacokinetic, pharmacodynamic, and toxicity profiles.
- Molecular dynamics simulations confirmed the superior structural stability of the lead compounds, with BC008 showing the highest binding energy (-57.41 kcal/mol).
Conclusions:
- Marine seaweed compounds represent a promising avenue for developing innovative and cost-effective cervical cancer treatments.
- The identified lead compounds warrant further investigation for their therapeutic potential against HPV-associated cervical cancer.
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