Molecular Docking and Drug-Likeness of -Derived Phytochemicals Against HER Receptors.

Cancer remains a major global public health concern, driving the need for innovative therapeutic agents with intensified efficacy and safety. Growth factor receptors (GFRs), often overexpressed in cancer cells and critical in regulating cell proliferation, survival, and tumor progression, represent key targets for cancer therapy. Halophytic plants like spp. are known for their diverse bioactive compounds with notable pharmacological properties. This study comprehensively evaluated the anti-cancer potentials of phytochemicals derived from and using molecular docking and ADME-Tox (absorption, distribution, metabolism, excretion, and toxicity) profiling. A total of 37 bioactive compounds from spp. were screened against HER1, HER2, and HER4 receptors. Among them, 3,5-di-O-caffeoylquinic acid, 3-O-caffeoylquinic acid, myricetin, quercetin, stigmasterol, kaempferol, isorhamnetin, rhamnetin, and hesperitin featured strong predicted binding affinities to the HER1, HER2, and HER4 growth factor receptors, comparable to those of standard anti-cancer drugs such as gefitinib and dovitinib. Further pharmacokinetic assessments, including bioavailability and toxicity analyses, identified compounds with favorable drug-likeness properties and minimal toxicity risks, except for myricetin and quercetin. These findings underscore the potential of -derived phytochemicals as promising candidates for the development of safe, novel, and effective anti-cancer agents targeting GFRs, contributing to the advances in precision oncology, pending further validation through in vitro and/or in vivo experiments.