Virtual screening

Internal medicine

PubChem

Protein Data Bank (RCSB PDB)

ADME

Biology

Protein Data Bank

Cancer

Nursing

Chemistry

Drug

Protein structure

Breast cancer

Computational biology

Drug discovery

Docking (animal)

Biochemistry

Medicine

Pharmacology

Pharmacognosy Journal

Breast cancer is one of the worst diseases that affect female people. Long-term treatment with therapy or surgery has a detrimental impact on the patient. The algae Kappaphycus alvarezii has gotten a lot of interest as a breast cancer medication because it contains chemicals that are expected to be anti-cancer. The objectives of this paper were to see how secondary metabolites in algae interact with the Nuclear Factor- kappaB protein kinase in breast cancer. The ligands and proteins were obtained from the PubChem and PDB websites, respectively. Swiss ADME was then used to assess the Pharmacokinetics and Drug likeness Properties. The last stage involved using molecular docking with PyRx and molecular dynamics to identify the interaction and visualization between the ligand and the target protein. The findings of the test revealed that the maraniol chemical had a superior binding capacity with NF kB protein kinase because it has a chromone group that controls transport efficiently in preventing breast cancer proliferation.

Utilization of Secondary Metabolites in Algae Kappaphycus alvarezii as a Breast Cancer Drug with a Computational Method