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, ve (5) showed promising inhibitory potential comparable to the standard drug, Getinib. The MM/GBSA result showed that Rutin, Quercetin, Isoquerrcitrin, Folic Acid, and riboavin formed a more stable complex with HER-2 than Getinib. The pharmacokinetics prole of the hit compounds showed that the hit compounds except riboavin violated two or more of Lipinski's rule of ve. 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.