Anti-cancer Potential ofMoringa oleiferaon BRCA1 Gene: Systems Biology

ABSTRACT Breast Cancer has always been a global challenge that is prevalent among women. There is a continuous increase in the high number of women mortality rates as a result of breast cancer and affecting countries at all levels of modernization. Women with high-risk factors including hereditary, obesity, and menopause have the possibility of developing breast cancer. With the advent of radiotherapy, chemotherapy, hormone therapy, and surgery in the treatment of breast cancer, there has an increased number of breast cancer survivors. Also, the design and development of drugs targeting therapeutic enzymes are helping to effectively treat the tumor cells at an early stage. However, long term use of anti-cancer drugs has been linked to severe side effects. This research aims to develop potential drug candidates from Moringa oleifera which could serve as anti-cancer agents. In silico analysis using Schrödinger Molecular Drug Discovery Suite and SWISS ADME was employed to determine the therapeutic potential of phytochemicals from M. oleifera against breast cancer via molecular docking, pharmacokinetic parameters, and drug-like properties. The result shows that Rutin, Vicenin-2, and Quercetin-3-O-glucoside have the highest binding energy of −7.522, −6.808, −6.635kcal/mol respectively in the active site of BRCA1. The essential amino acids involved in the protein-ligand interaction following active site analysis are ASN 1678, ASN 1774, GLY 1656, LEU 1657, GLN 1779, LYS 1702, SER 1655, PHE 1662, ARG 1699, GLU 1698, and VAL 1654. Thus, we propose that bioactive compounds from M. oleifera may be potential hit drug candidates against breast cancer.