Bhushan A, Kirthi, Nayak Ammunje, Damodar, Kunjiappan, Selvaraj, Jayaraman, Anbu, Devi, Manisha, Pavadai, Parasuraman. (1402). An in-Silico approach to evaluate the binding efficacy and stability profile of MWCNT entangled rutin for breast cancer treatment. , 10(3), 210-215. doi: 10.22038/nmj.2023.70663.1756
Kirthi Bhushan A; Damodar Nayak Ammunje; Selvaraj Kunjiappan; Anbu Jayaraman; Manisha Devi; Parasuraman Pavadai. "An in-Silico approach to evaluate the binding efficacy and stability profile of MWCNT entangled rutin for breast cancer treatment". , 10, 3, 1402, 210-215. doi: 10.22038/nmj.2023.70663.1756
Bhushan A, Kirthi, Nayak Ammunje, Damodar, Kunjiappan, Selvaraj, Jayaraman, Anbu, Devi, Manisha, Pavadai, Parasuraman. (1402). 'An in-Silico approach to evaluate the binding efficacy and stability profile of MWCNT entangled rutin for breast cancer treatment', , 10(3), pp. 210-215. doi: 10.22038/nmj.2023.70663.1756
Bhushan A, Kirthi, Nayak Ammunje, Damodar, Kunjiappan, Selvaraj, Jayaraman, Anbu, Devi, Manisha, Pavadai, Parasuraman. An in-Silico approach to evaluate the binding efficacy and stability profile of MWCNT entangled rutin for breast cancer treatment. , 1402; 10(3): 210-215. doi: 10.22038/nmj.2023.70663.1756

An in-Silico approach to evaluate the binding efficacy and stability profile of MWCNT entangled rutin for breast cancer treatment

Nanomedicine Journal
مقاله 5، دوره 10، شماره 3، پاییز 2023، صفحه 210-215    اصل مقاله (454.09 K)
نوع مقاله: Research Paper
شناسه دیجیتال (DOI): 10.22038/nmj.2023.70663.1756
نویسندگان
Kirthi Bhushan A1؛ Damodar Nayak Ammunje1؛ Selvaraj Kunjiappan* 2؛ Anbu Jayaraman1؛ Manisha Devi1؛ Parasuraman Pavadai* 3
1Department of Pharmacology, Faculty of Pharmacy, M. S. Ramaiah University of Applied Sciences, Bengaluru-560054, Karnataka, India
2Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil-626126, Tamilnadu, India
3Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M. S. Ramaiah University of Applied Sciences, Bengaluru-560054, Karnataka, India
چکیده
Objective(s): Cancer is one of the most devastating diseases and ranks second in a total number of deaths caused globally. In recent years there is a steady increase in breast cancer (BC) incidence due to several etiological factors. Due to indiscriminate drug delivery and the lack of target specificity, current cancer therapies can cause life-threatening side effects. The present research emphasises targeting the rutin-loaded onto carbon nanotubes (CNTs) for breast cancer treatment. Further, rutin-loaded multi-walled carbon nanotube (MWCNT) and conjugated with folic acid is the focus of our research against breast cancer. 
Materials and Methods: Intermolecular interaction studies between rutin (PubChem CID 5280805) and the target protein folate receptor (PDB ID 4LRH) via Autodock Vina programme and PyRx tool and molecular dynamics simulation studies were performed.  
Results: The docking score was found to be -8.7 Kcal mol-1. In comparison, that of the standard chemotherapeutic drug 5-Fluorouracil was -5.9 Kcal mol-1. Molecular dynamic studies were performed via Desmond for 100ns. The root-mean-square deviation (RMSD) value of the ligand remained stable, root-mean-square fluctuation (RMSF) values have been observed to be stable throughout the simulation time. 
Conclusion: Based on these promising results, rutin-loaded CNTs can be further evaluated for their efficacy against breast cancer preclinically.
کلیدواژه‌ها
Breast cancer؛ Folate receptor؛ Molecular docking؛ Molecular dynamics؛ Rutin
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