Abstract
In silico molecular docking analysis of bioactive compounds from Kappaphycus alvarezii and Gracilaria debilis against BRCA1 protein
1,2Department of Pharmacognosy, School of Pharmacy, Dhanalakshmi Srinivasan University, Trichy, Tamil Nadu 621112, 3Department of Pharmacognosy, Mother Teresa College of Pharmacy, Illupur, Pudukkottai. Trichy, Tamil Nadu 622102, 4Department of Pharmaceutics, School of Pharmacy, Dhanalakshmi Srinivasan University, Tiruchirappalli 621112, 5Department of Pharmaceutical Analysis, School of Pharmacy, Dhanalakshmi Srinivasan University, Tiruchirappalli, Tamil Nadu 621112, India
Correspondence Address:
V KAVITHA, Department of Pharmacognosy, School of Pharmacy, Dhanalakshmi Srinivasan University, Trichy, Tamil Nadu 621112, India, E-mail: vkavitha.pharmacognosy@gmail.com
Breast cancer is still the commonest cancer among females across the globe; BRCA1 gene mutations play a great role in inducing breast cancer. In the exploration for non-traditional therapeutic players, this study assesses the anti-cancer effectiveness of phytoconstituents isolated from two red seaweed species namely; Kappaphycus alvarezii and Gracilaria debilis using in silico molecular docking. The 3D structure of BRCA1 (PDB ID: IGK (4IGK) was used as docking template in Molegro virtual Docker. Ligands obtained through gas chromatography-mass spectrometry analysis were filtered for drug-likeness properties by Lipinski’s rule and docking simulations were done to determine the binding affinities. According to the results, it was found out that the highest score of MolDock by Bromoindole-3-acetic acid obtained from Kappaphycus alvarezii and Aplysiatoxin derived from Gracilaria debilis was very favourable and good Hydrogen bonding interaction between the aforementioned compounds and BRCA1 was very strong compared to These results show the prospects of these marine-derived compounds as lead candidates for breast cancer treatment and are worth pharmacological confirmation.
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