Deciphering human estrogen receptor-2 inhibitor from Momordica charantia: Computational models against breast cancer

Abstract

HER-2, or Human Epidermal Growth Factor Receptor-2, is a constituent of the epidermal growth factor receptor family, possessing  tyrosine kinase properties. Its over-expression has been correlated with breast cancer. On the other hand, the pharmacological potential  of Momordica charantia has been attributed to the phytocompounds. Herein, the inhibiting potential of phytocompounds from M.  charantia against HER-2 was investigated using computational approaches. Maestro Schrodinger software (2021 v 12.1) was used to  perform molecular docking, molecular mechanics generalized Born surface area (MM/GBSA), and pharmacokinetics prediction of a  hundred phytocompounds from M. charantia against HER-2. The result revealed that among the phytocompounds, five (5) showed  promising inhibitory potential comparable to the standard drug, Gefitinib. The MM/GBSA result showed that Rutin, Quercetin,  Isoquerrcitrin, Folic Acid, and riboflavin formed a more stable complex with HER-2 than Gefitinib. The pharmacokinetics profile of the hit  compounds showed that the hit compounds except riboflavin violated two or more of Lipinski's rule of five. In conclusion, the bioactive  compounds found in M. charantia could potentially act as primary candidates for the creation of effective inhibitors targeting HER-2 in the  treatment of breast cancer.